N-(adamantan-2-ylmethyl)-2-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 489931
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: c1(c(=O)[nH]c(cc1)CN1Cc2c(CC1)cccc2)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCc2c(C1)cccc2)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C27H33N3O2/c31-26(28-14-25-21-10-17-9-18(12-21)13-22(25)11-17)24-6-5-23(29-27(24)32)16-30-8-7-19-3-1-2-4-20(19)15-30/h1-6,17-18,21-22,25H,7-16H2,(H,28,31)(H,29,32)
• InChIKey: RMZHFTGOLLDUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-2-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-6-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166917
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1925668
• LogD (pH = 7.4): 2.7322593
• Log P: 2.9840171
• 摩尔折射率: 128.1853 cm^3
• 极化性: 48.740074 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -5.67
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5