(3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 515428
• 分子式: C17H26ClN3O
• 平均质量: 323.86084
• 单一同位素质量: 323.17644015
• SMILES: N1(C(=O)Nc2c(cc(cc2)Cl)C)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: Clc1ccc(c(c1)C)NC(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H26ClN3O/c1-11(2)14-9-21(10-16(14)20(4)5)17(22)19-15-7-6-13(18)8-12(15)3/h6-8,11,14,16H,9-10H2,1-5H3,(H,19,22)/t14-,16+/m0/s1
• InChIKey: OUKALXGYNWVDSM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.55812
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.38711986
• LogD (pH = 7.4): 1.9483353
• Log P: 3.6199865
• 摩尔折射率: 93.3888 cm^3
• 极化性: 35.49784 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.37
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3