(2S,4R)-4-amino-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 685972
• 分子式: C15H22FN3O3
• 平均质量: 311.3518832
• 单一同位素质量: 311.1645198
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cc(OC)c(cc1F)OC)N
• InChI: InChI=1S/C15H22FN3O3/c1-18-15(20)12-5-10(17)8-19(12)7-9-4-13(21-2)14(22-3)6-11(9)16/h4,6,10,12H,5,7-8,17H2,1-3H3,(H,18,20)/t10-,12+/m1/s1
• InChIKey: YOJJJALWXWBOPA-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(2-fluoro-4,5-dimethoxybenzyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.457315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9820023
• LogD (pH = 7.4): -1.9368597
• Log P: -1.06907E-4
• 摩尔折射率: 80.8087 cm^3
• 极化性: 31.492922 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.82
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5