(2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 612757
• 分子式: C23H30ClN3O
• 平均质量: 399.9568
• 单一同位素质量: 399.20774028
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(ccc(c1)C)C)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1cc(C)ccc1C
• InChI: InChI=1S/C23H30ClN3O/c1-4-25-23(28)22-12-20(26-13-19-11-16(2)9-10-17(19)3)15-27(22)14-18-7-5-6-8-21(18)24/h5-11,20,22,26H,4,12-15H2,1-3H3,(H,25,28)/t20-,22-/m0/s1
• InChIKey: ZAJCUQPRCVNLCW-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chlorobenzyl)-4-[(2,5-dimethylbenzyl)amino]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.983719
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1509022
• LogD (pH = 7.4): 2.3811135
• Log P: 4.3172827
• 摩尔折射率: 116.6889 cm^3
• 极化性: 45.425076 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 4.93
• LOG S: -3.69
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6