1-(5-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 616360
• 分子式: C18H21ClN2O
• 平均质量: 316.82514
• 单一同位素质量: 316.13424098
• SMILES: c1(cn(c(c1)CN1CC(c2cc(Cl)ccc2)CC1)C)C(=O)C
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C18H21ClN2O/c1-13(22)16-9-18(20(2)10-16)12-21-7-6-15(11-21)14-4-3-5-17(19)8-14/h3-5,8-10,15H,6-7,11-12H2,1-2H3
• InChIKey: SKLUWNWTIBNWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1949433
• LogD (pH = 7.4): 2.8397841
• Log P: 3.2044704
• 摩尔折射率: 91.4489 cm^3
• 极化性: 34.914326 Å^3
• 极化表面积: 25.24 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: 2
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.71
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4