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

• ChemBase编号: 818620
• 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@H](C1)NC1CCN(CC1)CCC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NC)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H36N4O/c1-3-13-28-14-11-21(12-15-28)27-22-16-24(25(30)26-2)29(18-22)17-20-9-6-8-19-7-4-5-10-23(19)20/h4-10,21-22,24,27H,3,11-18H2,1-2H3,(H,26,30)/t22-,24+/m1/s1
• InChIKey: RNWIOGSSWIOKEI-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.905062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2578955
• LogD (pH = 7.4): -0.6085913
• Log P: 2.5007274
• 摩尔折射率: 123.6144 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -1.9
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5