(2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 613156
• 分子式: C22H28ClN3O
• 平均质量: 385.93022
• 单一同位素质量: 385.19209021
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(ccc(c1)C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1cc(C)ccc1C
• InChI: InChI=1S/C22H28ClN3O/c1-15-7-8-16(2)18(9-15)12-25-20-11-21(22(27)24-3)26(14-20)13-17-5-4-6-19(23)10-17/h4-10,20-21,25H,11-14H2,1-3H3,(H,24,27)/t20-,21-/m0/s1
• InChIKey: CHSHMXVVGUYFCZ-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-4-[(2,5-dimethylbenzyl)amino]-N-methyl-L-prolinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 4.4
• LOG S: -3.1
• 极化表面积: 44.37 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.047304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7957142
• LogD (pH = 7.4): 2.024366
• Log P: 3.9604747
• 摩尔折射率: 111.9403 cm^3
• 极化性: 43.577244 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6