N-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}-2-methylfuran-3-carboxamide

• ChemBase编号: 692417
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)c2c(NC(=O)c3c(occ3)C)cccc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1ccccc1NC(=O)c1ccoc1C)N(C)C
• InChI: InChI=1S/C20H25N3O4/c1-13-16(8-9-27-13)19(25)21-18-7-5-4-6-17(18)20(26)23-11-14(22(2)3)10-15(23)12-24/h4-9,14-15,24H,10-12H2,1-3H3,(H,21,25)/t14-,15+/m1/s1
• InChIKey: WBLKQZLHNSVGEB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}-2-methylfuran-3-carboxamide
• IUPAC传统名: N-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}-2-methylfuran-3-carboxamide
• 别名: N-(2-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}phenyl)-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.243609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1853027
• LogD (pH = 7.4): 0.5660659
• Log P: 1.6894413
• 摩尔折射率: 104.6746 cm^3
• 极化性: 38.741024 Å^3
• 极化表面积: 86.02 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: 1.0
• LOG S: -2.76
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 5