9-(cyclopropylmethyl)-1-methyl-4-(trimethylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 501004
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)c(c(nc(n1)C)C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)C
• InChI: InChI=1S/C21H33N5O/c1-15-16(2)22-17(3)23-20(15)26-12-11-24(4)21(14-26)8-7-19(27)25(10-9-21)13-18-5-6-18/h18H,5-14H2,1-4H3
• InChIKey: HTYIJDGGSDRADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(trimethylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(trimethylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(2,5,6-trimethylpyrimidin-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): -1.4371889
• LogD (pH = 7.4): 1.2330643
• Log P: 2.0987551
• 摩尔折射率: 109.3244 cm^3
• 极化性: 41.298794 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.95
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3