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

• ChemBase编号: 587189
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(nc(nc2c1CCNCC2)C1CC1)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)c1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C20H30N4O/c25-20-8-2-1-3-15(20)13-24(12-9-20)19-16-6-10-21-11-7-17(16)22-18(23-19)14-4-5-14/h14-15,21,25H,1-13H2/t15-,20-/m0/s1
• InChIKey: RKOUVULDLCDQPS-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-(2-cyclopropyl-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): -0.8889952
• LogD (pH = 7.4): 0.30729702
• Log P: 2.4253304
• 摩尔折射率: 100.3245 cm^3
• 极化性: 38.135166 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -1.95
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2