(2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 505884
• Molecular Formular: C23H38N4O2
• Molecular Mass: 402.57342
• Monoisotopic Mass: 402.29947648
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1ccccc1)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCC)NCc1ccccc1
• InChI: InChI=1S/C23H38N4O2/c1-3-12-26-13-9-21(10-14-26)27-18-20(25-17-19-7-5-4-6-8-19)16-22(27)23(28)24-11-15-29-2/h4-8,20-22,25H,3,9-18H2,1-2H3,(H,24,28)/t20-,22+/m1/s1
• InChIKey: CCEVFCNGTSSSIP-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propyl-4-piperidinyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.594532
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.065661
• LogD (pH = 7.4): -2.5464108
• Log P: 1.464275
• Molar Refractivity: 118.2077 cm^3
• Polarizability: 46.66303 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.42
• LOG S: -1.54
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 7