(4aS,8aS)-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 567316
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(N2C[C@H]3[C@@](CC2)(CCNC3)O)nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(nc2c1CCCC2)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C17H26N4O/c1-12-14-4-2-3-5-15(14)20-16(19-12)21-9-7-17(22)6-8-18-10-13(17)11-21/h13,18,22H,2-11H2,1H3/t13-,17-/m0/s1
• InChIKey: JPIAPMCROYKCEO-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1719468
• LogD (pH = 7.4): -1.0821058
• Log P: 1.0537915
• 摩尔折射率: 87.6735 cm^3
• 极化性: 33.34473 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -2.74
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 1