9-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 334571
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(N2CC3(OCC2)CCCC3)c2c(ncn1)CCNCC2
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C16H24N4O/c1-2-6-16(5-1)11-20(9-10-21-16)15-13-3-7-17-8-4-14(13)18-12-19-15/h12,17H,1-11H2
• InChIKey: SNOXFTLPPOCBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-6-oxa-9-azaspiro[4.5]decane
• 别名: 4-(6-oxa-9-azaspiro[4.5]dec-9-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4514033
• LogD (pH = 7.4): -0.34826422
• Log P: 1.7289289
• 摩尔折射率: 83.5765 cm^3
• 极化性: 31.649834 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 0.71
• LOG S: -0.9
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 1