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

• ChemBase编号: 454320
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H29N3O2/c1-2-22-15-18(13-20(22)25)21(26)23-11-8-19(9-12-23)24-10-7-16-5-3-4-6-17(16)14-24/h3-6,18-19H,2,7-15H2,1H3
• InChIKey: WVSQVDFSCFQDAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one
• 别名: 4-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-1-ethyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3568301
• LogD (pH = 7.4): -0.73507494
• Log P: 0.81110394
• 摩尔折射率: 102.978 cm^3
• 极化性: 39.62664 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.35
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3