7,11-dimethyl-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 741442
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: C(=O)(N1CCC2(N(CCCN(C2)C)C)CC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)C(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C21H28N6O/c1-25-10-3-11-26(2)21(16-25)6-12-27(13-7-21)20(28)18-14-23-19(24-15-18)17-4-8-22-9-5-17/h4-5,8-9,14-15H,3,6-7,10-13,16H2,1-2H3
• InChIKey: GFUOAPFXFRLJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,11-dimethyl-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 7,11-dimethyl-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecane
• 别名: 7,11-dimethyl-3-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.902242
• LogD (pH = 7.4): -2.3762171
• Log P: 0.15285854
• 摩尔折射率: 121.1045 cm^3
• 极化性: 42.609997 Å^3
• 极化表面积: 65.46 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: 6
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.36
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2