4-(2,6-dimethoxypyridine-3-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 783358
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: c1(C(=O)N2CC3(OCC2)CNCCOC3)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C16H23N3O5/c1-21-13-4-3-12(14(18-13)22-2)15(20)19-6-8-24-16(10-19)9-17-5-7-23-11-16/h3-4,17H,5-11H2,1-2H3
• InChIKey: QJHJXWQNVYYZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethoxypyridine-3-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-(2,6-dimethoxypyridine-3-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[(2,6-dimethoxypyridin-3-yl)carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.915533
• LogD (pH = 7.4): -1.4244078
• Log P: 0.109269805
• 摩尔折射率: 86.7595 cm^3
• 极化性: 33.586094 Å^3
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.1
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 3