(2S,4R)-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 827897
• Molecular Formular: C31H45N5O
• Molecular Mass: 503.7219
• Monoisotopic Mass: 503.36241109
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CN[C@@H]1C[C@H](N(C2CCN(CC2)CCC)C1)C(=O)NC(C)C)CC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC(C)C)NCc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C31H45N5O/c1-5-15-34-16-13-25(14-17-34)36-21-24(19-30(36)31(37)33-22(3)4)32-20-23-11-12-29-27(18-23)26-9-7-8-10-28(26)35(29)6-2/h7-12,18,22,24-25,30,32H,5-6,13-17,19-21H2,1-4H3,(H,33,37)/t24-,30+/m1/s1
• InChIKey: NUPNJWCLDJYWMP-HLADLETHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-{[(9-ethylcarbazol-3-yl)methyl]amino}-N-isopropyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-N-isopropyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.792326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5502625
• LogD (pH = 7.4): -0.034265224
• Log P: 3.9827573
• Molar Refractivity: 153.3911 cm^3
• Polarizability: 62.40071 Å^3
• Polar Surface Area: 52.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.33
• LOG S: -4.72
• Polar Surface Area: 52.54 Å^2
• Rotatable Bonds: 5