(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(1-benzylpiperidin-4-yl)amino]-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 357780
• 分子式: C33H39ClN4O3
• 平均质量: 575.14076
• 单一同位素质量: 574.27106881
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NC1CCN(Cc2ccccc2)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NC1CCN(CC1)Cc1ccccc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H39ClN4O3/c34-27-9-6-26(7-10-27)21-38-22-29(36-28-13-16-37(17-14-28)20-25-4-2-1-3-5-25)19-30(38)33(39)35-15-12-24-8-11-31-32(18-24)41-23-40-31/h1-11,18,28-30,36H,12-17,19-23H2,(H,35,39)/t29-,30-/m0/s1
• InChIKey: FQURRVSIRQEZDI-KYJUHHDHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(1-benzylpiperidin-4-yl)amino]-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(1-benzylpiperidin-4-yl)amino]-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(1-benzyl-4-piperidinyl)amino]-1-(4-chlorobenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.698998
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.42795935
• LogD (pH = 7.4): 1.9682094
• Log P: 4.5968056
• 摩尔折射率: 162.4435 cm^3
• 极化性: 63.95002 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.04
• LOG S: -4.32
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 10