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

• ChemBase编号: 422312
• 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)NCC)C[C@@H](C1)NC1CCN(CC1)CC)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC1CCN(CC1)CC
• InChI: InChI=1S/C21H33ClN4O/c1-3-23-21(27)20-13-18(24-17-9-11-25(4-2)12-10-17)15-26(20)14-16-7-5-6-8-19(16)22/h5-8,17-18,20,24H,3-4,9-15H2,1-2H3,(H,23,27)/t18-,20-/m0/s1
• InChIKey: QNUOLQJJNVMQIW-ICSRJNTNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.98214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2715786
• LogD (pH = 7.4): -0.816782
• Log P: 1.9495808
• 摩尔折射率: 112.1936 cm^3
• 极化性: 44.145134 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: 2.47
• LOG S: -1.69
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5