(4aS,8aS)-2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-decahydroisoquinolin-4a-ol

• ChemBase编号: 791700
• 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)(O)CCCC3)c2c(ncn1)CCNCC2
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H26N4O/c22-17-6-2-1-3-13(17)11-21(10-7-17)16-14-4-8-18-9-5-15(14)19-12-20-16/h12-13,18,22H,1-11H2/t13-,17-/m0/s1
• InChIKey: WKFCQHASYGMNHF-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.470357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9309717
• LogD (pH = 7.4): -0.8280196
• Log P: 1.2502838
• 摩尔折射率: 88.3009 cm^3
• 极化性: 33.41783 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: 0.82
• LOG S: -1.1
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 1