(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 729513
• Molecular Formular: C31H41ClN4O3
• Molecular Mass: 553.13524
• Monoisotopic Mass: 552.28671887
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NC/C(=C/c1ccccc1)/Cl)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NC/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C31H41ClN4O3/c1-2-14-35-15-11-27(12-16-35)36-21-26(34-20-25(32)17-23-6-4-3-5-7-23)19-28(36)31(37)33-13-10-24-8-9-29-30(18-24)39-22-38-29/h3-9,17-18,26-28,34H,2,10-16,19-22H2,1H3,(H,33,37)/b25-17-/t26-,28-/m0/s1
• InChIKey: ZTUKGEQPGWPZKN-LUEJTHLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-{[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]amino}-1-(1-propyl-4-piperidinyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.776675
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6137675
• LogD (pH = 7.4): 1.3299967
• Log P: 3.994297
• Molar Refractivity: 157.3335 cm^3
• Polarizability: 61.52192 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.79
• LOG S: -4.24
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 9