(2S,4R)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 414845
• 分子式: C24H40N4O
• 平均质量: 400.6006
• 单一同位素质量: 400.32021192
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1c(ccc(c1)C)C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCC)NCc1cc(C)ccc1C
• InChI: InChI=1S/C24H40N4O/c1-5-11-27-12-9-22(10-13-27)28-17-21(15-23(28)24(29)25-6-2)26-16-20-14-18(3)7-8-19(20)4/h7-8,14,21-23,26H,5-6,9-13,15-17H2,1-4H3,(H,25,29)/t21-,23+/m1/s1
• InChIKey: QVGBQBPLHGXINY-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(2,5-dimethylbenzyl)amino]-N-ethyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.735079
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6550677
• LogD (pH = 7.4): -1.1950991
• Log P: 2.8949013
• 摩尔折射率: 121.9952 cm^3
• 极化性: 47.675797 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -2.58
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5