[(2S,4R)-1-(3,5-dichloro-4-methylbenzoyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase编号: 817304
• 分子式: C15H20Cl2N2O2
• 平均质量: 331.2375
• 单一同位素质量: 330.09018325
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1cc(Cl)c(c(c1)Cl)C)N(C)C
• InChI: InChI=1S/C15H20Cl2N2O2/c1-9-13(16)4-10(5-14(9)17)15(21)19-7-11(18(2)3)6-12(19)8-20/h4-5,11-12,20H,6-8H2,1-3H3/t11-,12+/m1/s1
• InChIKey: JFGJZTHSXGNMDM-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-(3,5-dichloro-4-methylbenzoyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-(3,5-dichloro-4-methylbenzoyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol
• 别名: [(2S,4R)-1-(3,5-dichloro-4-methylbenzoyl)-4-(dimethylamino)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.090992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.545485
• LogD (pH = 7.4): 1.2058891
• Log P: 2.3292603
• 摩尔折射率: 86.1288 cm^3
• 极化性: 33.02517 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.28
• LOG S: -2.71
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3