5-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 321567
• 分子式: C16H15ClN2O2
• 平均质量: 302.7555
• 单一同位素质量: 302.08220541
• SMILES: c1(C(=O)N2Cc3c(CC2)c(Cl)ccc3)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C16H15ClN2O2/c1-10-7-15(20)13(8-18-10)16(21)19-6-5-12-11(9-19)3-2-4-14(12)17/h2-4,7-8H,5-6,9H2,1H3,(H,18,20)
• InChIKey: XFAKUWRADMRLIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methyl-1H-pyridin-4-one
• 别名: 5-[(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-2-methyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.12244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.071883
• LogD (pH = 7.4): 2.0718753
• Log P: 2.0718832
• 摩尔折射率: 83.8524 cm^3
• 极化性: 31.096333 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.16
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1