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

• ChemBase编号: 761480
• 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)NC1CCN(CC1)CCC)Cc1ccc(Cl)cc1
• Canonical SMILES: CCCN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)NCCOC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H37ClN4O2/c1-3-11-27-12-8-20(9-13-27)26-21-15-22(23(29)25-10-14-30-2)28(17-21)16-18-4-6-19(24)7-5-18/h4-7,20-22,26H,3,8-17H2,1-2H3,(H,25,29)/t21-,22-/m0/s1
• InChIKey: WFXNHZPBHIIIJX-VXKWHMMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.851203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3618672
• LogD (pH = 7.4): -0.901716
• Log P: 2.0683198
• 摩尔折射率: 123.0125 cm^3
• 极化性: 48.516037 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: 2.96
• LOG S: -1.99
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7