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

• ChemBase编号: 744453
• 分子式: C21H33ClN4O
• 平均质量: 392.96592
• 单一同位素质量: 392.23428938
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(Cl)cccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1ccccc1Cl
• InChI: InChI=1S/C21H33ClN4O/c1-3-10-25-11-8-18(9-12-25)26-15-17(13-20(26)21(27)23-2)24-14-16-6-4-5-7-19(16)22/h4-7,17-18,20,24H,3,8-15H2,1-2H3,(H,23,27)/t17-,20+/m1/s1
• InChIKey: UWTKWHNYHUWDLW-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.09864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0928297
• LogD (pH = 7.4): -1.1750033
• Log P: 2.1152952
• 摩尔折射率: 111.969 cm^3
• 极化性: 44.14514 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: 2.84
• LOG S: -1.68
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5