3,7-dimethyl-11-[2-(propan-2-yl)pyrimidine-4-carbonyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 478753
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(C(=O)c2nc(ncc2)C(C)C)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H31N5O/c1-15(2)17-20-9-6-16(21-17)18(25)24-11-5-10-23(4)19(14-24)7-12-22(3)13-8-19/h6,9,15H,5,7-8,10-14H2,1-4H3
• InChIKey: ZAXAYKFEMQAYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-[2-(propan-2-yl)pyrimidine-4-carbonyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-(2-isopropylpyrimidine-4-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-[(2-isopropylpyrimidin-4-yl)carbonyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3954778
• LogD (pH = 7.4): -0.6814228
• Log P: 1.1160306
• 摩尔折射率: 101.3041 cm^3
• 极化性: 38.67869 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.93
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2