(2S,4R)-N-(3-chloro-4-propoxyphenyl)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 794814
• 分子式: C17H26ClN3O3
• 平均质量: 355.85964
• 单一同位素质量: 355.16626939
• SMILES: N1(C(=O)Nc2cc(c(cc2)OCCC)Cl)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C17H26ClN3O3/c1-4-7-24-16-6-5-12(8-15(16)18)19-17(23)21-10-13(20(2)3)9-14(21)11-22/h5-6,8,13-14,22H,4,7,9-11H2,1-3H3,(H,19,23)/t13-,14+/m1/s1
• InChIKey: UPDBQJXQARXPHJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(3-chloro-4-propoxyphenyl)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S,4R)-N-(3-chloro-4-propoxyphenyl)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S,4R)-N-(3-chloro-4-propoxyphenyl)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.620629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8865768
• LogD (pH = 7.4): 0.8650431
• Log P: 1.9869779
• 摩尔折射率: 96.4799 cm^3
• 极化性: 36.929226 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.13
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6