(2S,4R)-4-[(1-methylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 500490
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCN(CC1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H36N4O/c1-18(2)26-25(30)24-15-22(27-21-11-13-28(3)14-12-21)17-29(24)16-20-9-6-8-19-7-4-5-10-23(19)20/h4-10,18,21-22,24,27H,11-17H2,1-3H3,(H,26,30)/t22-,24+/m1/s1
• InChIKey: CCBNQOVRCZGXRM-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(1-methylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-4-[(1-methylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-isopropyl-4-[(1-methyl-4-piperidinyl)amino]-1-(1-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.73373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9896448
• LogD (pH = 7.4): -0.33663228
• Log P: 2.39478
• 摩尔折射率: 123.5092 cm^3
• 极化性: 49.861526 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -2.06
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5