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

• ChemBase编号: 455787
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H21ClN2O3/c1-25-14-4-2-3-13(9-14)15-10-22(11-17(15)21)19(24)8-12-5-6-18(23)16(20)7-12/h2-7,9,15,17,23H,8,10-11,21H2,1H3/t15-,17+/m1/s1
• InChIKey: NKJLOYNKTNXGJC-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.894498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6025279
• LogD (pH = 7.4): 0.8523703
• Log P: 1.1915823
• 摩尔折射率: 97.2579 cm^3
• 极化性: 37.987007 Å^3
• 极化表面积: 75.79 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.12
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4