(2S,4R)-4-{[(4-phenylphenyl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 403502
• 分子式: C29H42N4O
• 平均质量: 462.66998
• 单一同位素质量: 462.33586198
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC(C)C)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H42N4O/c1-4-16-32-17-14-27(15-18-32)33-21-26(19-28(33)29(34)31-22(2)3)30-20-23-10-12-25(13-11-23)24-8-6-5-7-9-24/h5-13,22,26-28,30H,4,14-21H2,1-3H3,(H,31,34)/t26-,28+/m1/s1
• InChIKey: PSRJMPHYZDIHLT-IAPPQJPRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(4-phenylphenyl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-4-{[(4-phenylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-biphenylylmethyl)amino]-N-isopropyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.728886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5857368
• LogD (pH = 7.4): -0.023192499
• Log P: 3.931859
• 摩尔折射率: 141.4678 cm^3
• 极化性: 57.014774 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.85
• LOG S: -3.92
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6