(1R,2S,9R)-11-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 495579
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12c(c(=O)[nH]c(n1)CN1C[C@@H]3[C@H]4N(C(=O)CCC4)C[C@H](C3)C1)cnn2C
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@H]1CN(C[C@H]2C1)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H24N6O2/c1-22-17-13(6-19-22)18(26)21-15(20-17)10-23-7-11-5-12(9-23)14-3-2-4-16(25)24(14)8-11/h6,11-12,14H,2-5,7-10H2,1H3,(H,20,21,26)/t11?,12?,14-/m0/s1
• InChIKey: KZTKRLRZWSAKKS-YIZWMMSDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1R,5R,11aS)-3-[(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• Acid pKa: 8.988417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8601191
• LogD (pH = 7.4): -0.90646976
• Log P: -0.8422853
• 摩尔折射率: 108.6238 cm^3
• 极化性: 36.268093 Å^3
• 极化表面积: 82.83 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: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.11
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2