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

• ChemBase编号: 325752
• 分子式: C14H19F2N3O2
• 平均质量: 299.3163664
• 单一同位素质量: 299.1445333
• SMILES: N1(C(=O)Nc2c(c(F)ccc2)F)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Nc1cccc(c1F)F)N(C)C
• InChI: InChI=1S/C14H19F2N3O2/c1-18(2)9-6-10(8-20)19(7-9)14(21)17-12-5-3-4-11(15)13(12)16/h3-5,9-10,20H,6-8H2,1-2H3,(H,17,21)/t9-,10+/m1/s1
• InChIKey: DKLLYXPNGMQSGD-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.186078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9268638
• LogD (pH = 7.4): -0.17530921
• Log P: 0.9466781
• 摩尔折射率: 76.3721 cm^3
• 极化性: 28.263344 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.65
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3