(3S,4R)-N-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 573900
• 分子式: C17H26ClN3O2
• 平均质量: 339.86024
• 单一同位素质量: 339.17135477
• SMILES: N1(C(=O)Nc2cc(ccc2OC)Cl)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C)Cl
• InChI: InChI=1S/C17H26ClN3O2/c1-11(2)13-9-21(10-15(13)20(3)4)17(22)19-14-8-12(18)6-7-16(14)23-5/h6-8,11,13,15H,9-10H2,1-5H3,(H,19,22)/t13-,15+/m0/s1
• InChIKey: NBCWOGLSWGNALX-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-N-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-N-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.698135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2839634
• LogD (pH = 7.4): 1.2772417
• Log P: 2.9488938
• 摩尔折射率: 94.8108 cm^3
• 极化性: 36.26124 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.19
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4