9-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 436127
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N1CC2(OCC1)CCCC2
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C19H30N4O2/c1-2-24-13-17-21-16-6-10-20-9-5-15(16)18(22-17)23-11-12-25-19(14-23)7-3-4-8-19/h20H,2-14H2,1H3
• InChIKey: DJUXIKQHCGEZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-6-oxa-9-azaspiro[4.5]decane
• 别名: 2-(ethoxymethyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0781419
• LogD (pH = 7.4): 0.12618166
• Log P: 2.1983469
• 摩尔折射率: 99.4029 cm^3
• 极化性: 37.867554 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.89
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4