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

• ChemBase编号: 458093
• 分子式: C23H37ClN4O2
• 平均质量: 437.01848
• 单一同位素质量: 436.26050412
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1ccc(Cl)cc1)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCC)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C23H37ClN4O2/c1-3-11-27-12-8-21(9-13-27)28-17-20(15-22(28)23(29)25-10-14-30-2)26-16-18-4-6-19(24)7-5-18/h4-7,20-22,26H,3,8-17H2,1-2H3,(H,25,29)/t20-,22+/m1/s1
• InChIKey: HSDALXSMKTVLCG-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.22178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.42492
• LogD (pH = 7.4): -1.80918
• Log P: 2.0683198
• 摩尔折射率: 123.0125 cm^3
• 极化性: 48.516068 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.13
• LOG S: -2.27
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7