3-(3-chlorophenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one

• ChemBase编号: 684689
• 分子式: C15H20ClNO2
• 平均质量: 281.7778
• 单一同位素质量: 281.11825657
• SMILES: N1(C(=O)CCc2cc(Cl)ccc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: Clc1cccc(c1)CCC(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C15H20ClNO2/c1-11-9-17(10-15(11,2)19)14(18)7-6-12-4-3-5-13(16)8-12/h3-5,8,11,19H,6-7,9-10H2,1-2H3/t11-,15+/m1/s1
• InChIKey: IDRKFDKAWADTLI-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chlorophenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(3-chlorophenyl)propanoyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369442
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3180168
• LogD (pH = 7.4): 2.318017
• Log P: 2.318017
• 摩尔折射率: 76.3005 cm^3
• 极化性: 29.869879 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.35
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3