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

• ChemBase编号: 515329
• 分子式: C22H34ClN3O2
• 平均质量: 407.97726
• 单一同位素质量: 407.23395502
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCC1CCCCC1)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCC1CCCCC1
• InChI: InChI=1S/C22H34ClN3O2/c1-28-12-11-24-22(27)21-13-19(25-14-17-7-3-2-4-8-17)16-26(21)15-18-9-5-6-10-20(18)23/h5-6,9-10,17,19,21,25H,2-4,7-8,11-16H2,1H3,(H,24,27)/t19-,21-/m0/s1
• InChIKey: CTIPDQICHNJAAY-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.924716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.035172563
• LogD (pH = 7.4): 0.5659454
• Log P: 3.2764666
• 摩尔折射率: 114.0338 cm^3
• 极化性: 45.152077 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.47
• LOG S: -3.12
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8