(2S,4R)-1-[(3-chlorophenyl)methyl]-N-methyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 383658
• 分子式: C21H26ClN3O
• 平均质量: 371.90364
• 单一同位素质量: 371.17644015
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(ccc1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1cccc(c1)C
• InChI: InChI=1S/C21H26ClN3O/c1-15-5-3-6-16(9-15)12-24-19-11-20(21(26)23-2)25(14-19)13-17-7-4-8-18(22)10-17/h3-10,19-20,24H,11-14H2,1-2H3,(H,23,26)/t19-,20+/m1/s1
• InChIKey: MGRKEZUUTHBEMU-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-chlorophenyl)methyl]-N-methyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-chlorophenyl)methyl]-N-methyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-chlorobenzyl)-N-methyl-4-[(3-methylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.978746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29442072
• LogD (pH = 7.4): 1.5634904
• Log P: 3.4470532
• 摩尔折射率: 106.8991 cm^3
• 极化性: 41.812042 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.95
• LOG S: -3.08
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6