(1S,2S,9R)-11-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 820710
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1C[C@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2)C
• Canonical SMILES: Cc1cc(N2C[C@H]3C[C@@H](C2)[C@H]2N(C3)C(=O)CCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H27N5O/c1-12-7-18(25-20(21-12)13(2)14(3)22-25)23-9-15-8-16(11-23)17-5-4-6-19(26)24(17)10-15/h7,15-17H,4-6,8-11H2,1-3H3/t15?,16?,17-/m0/s1
• InChIKey: CESYJDHUCMDDIU-JCYILVPMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9R)-11-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1S,2S,9R)-11-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,2S,9S)-11-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6017716
• LogD (pH = 7.4): 1.6020898
• Log P: 1.6020938
• 摩尔折射率: 111.3279 cm^3
• 极化性: 38.094406 Å^3
• 极化表面积: 53.74 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: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.2
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 1