2-[(3S,4R)-4-amino-1-(3,5-dichloro-4-methylbenzoyl)pyrrolidin-3-yl]ethan-1-ol

• ChemBase编号: 855528
• 分子式: C14H18Cl2N2O2
• 平均质量: 317.21092
• 单一同位素质量: 316.07453319
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)C[C@@H]([C@H](C1)N)CCO
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C14H18Cl2N2O2/c1-8-11(15)4-10(5-12(8)16)14(20)18-6-9(2-3-19)13(17)7-18/h4-5,9,13,19H,2-3,6-7,17H2,1H3/t9-,13-/m0/s1
• InChIKey: LQEMYDAUJUZNAI-ZANVPECISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-4-amino-1-(3,5-dichloro-4-methylbenzoyl)pyrrolidin-3-yl]ethan-1-ol
• IUPAC传统名: 2-[(3S,4R)-4-amino-1-(3,5-dichloro-4-methylbenzoyl)pyrrolidin-3-yl]ethanol
• 别名: 2-[(3S*,4R*)-4-amino-1-(3,5-dichloro-4-methylbenzoyl)-3-pyrrolidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3010683
• LogD (pH = 7.4): -0.07193445
• Log P: 1.6311806
• 摩尔折射率: 81.0431 cm^3
• 极化性: 31.195026 Å^3
• 极化表面积: 66.56 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: 1.08
• LOG S: -2.44
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 3