1,9-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 615573
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1(c2nc(ncc2)C)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: Cc1nccc(n1)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C16H25N5O/c1-13-17-8-5-14(18-13)21-11-10-20(3)16(12-21)6-4-15(22)19(2)9-7-16/h5,8H,4,6-7,9-12H2,1-3H3
• InChIKey: ULXNRXBSWALTNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-(2-methylpyrimidin-4-yl)-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): -2.558093
• LogD (pH = 7.4): -0.25257128
• Log P: 0.64476097
• 摩尔折射率: 87.7497 cm^3
• 极化性: 32.97878 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.9
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1