(1R,9S)-11-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 392841
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1C[C@@H]2c3n(c(=O)ccc3)C[C@H](C1)C2)C
• Canonical SMILES: Cc1cc(N2C[C@@H]3C[C@H](C2)c2n(C3)c(=O)ccc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H23N5O/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/h4-7,15-16H,8-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: LJHFMUKBSGLSNQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9S)-11-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1R,5S)-3-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5391724
• LogD (pH = 7.4): 1.53949
• Log P: 1.539494
• 摩尔折射率: 113.9146 cm^3
• 极化性: 37.607475 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: 1.87
• LOG S: -3.35
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 1