3-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase编号: 430829
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1C(=O)c2c(CC1C(=O)N1CCC(CCN3C(=O)CCC3)CC1)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C21H27N3O3/c25-19-6-3-10-23(19)11-7-15-8-12-24(13-9-15)21(27)18-14-16-4-1-2-5-17(16)20(26)22-18/h1-2,4-5,15,18H,3,6-14H2,(H,22,26)
• InChIKey: ZFTFUTLKPSXRMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC传统名: 3-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-3,4-dihydro-2H-isoquinolin-1-one
• 别名: 3-({4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-3,4-dihydro-1(2H)-isoquinolinone

理论计算性质

JChem

• Acid pKa: 14.7926855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7257188
• LogD (pH = 7.4): 0.7257189
• Log P: 0.7257189
• 摩尔折射率: 102.9018 cm^3
• 极化性: 39.18779 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.36
• LOG S: -2.2
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4