4-(4,6-dimethylpyrimidin-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 554937
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC)nc(cc(n1)C)C
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1nc(C)cc(n1)C
• InChI: InChI=1S/C18H29N5O/c1-5-22-9-8-18(7-6-16(22)24)13-23(11-10-21(18)4)17-19-14(2)12-15(3)20-17/h12H,5-11,13H2,1-4H3
• InChIKey: XHDHLIAQLKIXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,6-dimethylpyrimidin-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(4,6-dimethylpyrimidin-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(4,6-dimethylpyrimidin-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7113832
• LogD (pH = 7.4): 0.06696431
• Log P: 0.81927055
• 摩尔折射率: 96.6894 cm^3
• 极化性: 36.58334 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.98
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2