1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(3-chloro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 851348
• 分子式: C15H21ClN2O2
• 平均质量: 296.79244
• 单一同位素质量: 296.1291556
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C15H21ClN2O2/c1-2-3-11-8-18(9-13(11)17)15(20)7-10-4-5-14(19)12(16)6-10/h4-6,11,13,19H,2-3,7-9,17H2,1H3/t11-,13-/m0/s1
• InChIKey: PVTGJNXGOLTZLW-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(3-chloro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(3-chloro-4-hydroxyphenyl)ethanone
• 别名: 4-{2-[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-2-chlorophenol

理论计算性质

JChem

• Acid pKa: 7.919263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.74911124
• LogD (pH = 7.4): 0.63565767
• Log P: 1.107064
• 摩尔折射率: 79.9017 cm^3
• 极化性: 31.402657 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.52
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4