N-[2-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase编号: 362294
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C23H23N3O4/c1-23(2)13-18(27)12-20(30-23)22(29)26-10-8-15-6-7-17(11-16(15)14-26)25-21(28)19-5-3-4-9-24-19/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H,25,28)
• InChIKey: OYGRIIQRWIFIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• 别名: N-{2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.674943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1832037
• LogD (pH = 7.4): 2.1832058
• Log P: 2.1832082
• 摩尔折射率: 114.6164 cm^3
• 极化性: 42.58427 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.12
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3