11-(2,6-dimethoxypyrimidine-4-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 589993
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(C(=O)c2nc(nc(c2)OC)OC)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C18H29N5O3/c1-21-10-6-18(7-11-21)13-23(9-5-8-22(18)2)16(24)14-12-15(25-3)20-17(19-14)26-4/h12H,5-11,13H2,1-4H3
• InChIKey: VDZSAKPTULRCFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(2,6-dimethoxypyrimidine-4-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-(2,6-dimethoxypyrimidine-4-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-[(2,6-dimethoxypyrimidin-4-yl)carbonyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.8536944
• LogD (pH = 7.4): -1.2224097
• Log P: 0.54913336
• 摩尔折射率: 100.6642 cm^3
• 极化性: 38.308994 Å^3
• 极化表面积: 71.03 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: 0
• Log P: 2.31
• LOG S: -3.82
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3