(1R,2S,9R)-11-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 665353
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: N12[C@H]([C@H]3CN(c4nc(nc(n5nccc5)c4)C)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C19H24N6O/c1-13-21-17(9-18(22-13)25-7-3-6-20-25)23-10-14-8-15(12-23)16-4-2-5-19(26)24(16)11-14/h3,6-7,9,14-16H,2,4-5,8,10-12H2,1H3/t14?,15?,16-/m0/s1
• InChIKey: WAZJJDBPOBDZOF-GPANFISMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.83494574
• LogD (pH = 7.4): 1.94894
• Log P: 2.0250814
• 摩尔折射率: 100.4122 cm^3
• 极化性: 37.14372 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.81
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2