(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2-methylpropyl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 470696
• 分子式: C19H30ClN3O
• 平均质量: 351.914
• 单一同位素质量: 351.20774028
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCC(C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(CN[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H30ClN3O/c1-13(2)10-21-17-9-18(19(24)22-14(3)4)23(12-17)11-15-6-5-7-16(20)8-15/h5-8,13-14,17-18,21H,9-12H2,1-4H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: TYDUFFRQEUWXFU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2-methylpropyl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-chlorophenyl)methyl]-N-isopropyl-4-[(2-methylpropyl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-chlorobenzyl)-4-(isobutylamino)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.041141
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.020435786
• LogD (pH = 7.4): 0.5510266
• Log P: 3.226845
• 摩尔折射率: 100.1569 cm^3
• 极化性: 39.659683 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: 3.82
• LOG S: -2.7
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5