(2S,4R)-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 707347
• 分子式: C24H40N4O2
• 平均质量: 416.6
• 单一同位素质量: 416.31512654
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C24H40N4O2/c1-6-11-27-12-9-21(10-13-27)28-16-20(14-22(28)24(29)25-4)26-15-19-7-8-23(30-5)18(3)17(19)2/h7-8,20-22,26H,6,9-16H2,1-5H3,(H,25,29)/t20-,22+/m1/s1
• InChIKey: PYMQQZPCGURQKH-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-methoxy-2,3-dimethylbenzyl)amino]-N-methyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.709952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1529737
• LogD (pH = 7.4): -1.6374905
• Log P: 2.380422
• 摩尔折射率: 123.7098 cm^3
• 极化性: 48.334236 Å^3
• 极化表面积: 56.84 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: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -1.88
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5