1-methyl-3-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 341125
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C20H26N6O/c1-24-17-6-3-2-5-16(17)18(23-24)19(27)26-12-14-7-8-15(26)13-25(11-14)20-21-9-4-10-22-20/h4,9-10,14-15H,2-3,5-8,11-13H2,1H3/t14-,15+/m0/s1
• InChIKey: CAJYTTKNILKBSV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-3-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-3-{[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.362741
• LogD (pH = 7.4): 2.3648708
• Log P: 2.3648982
• 摩尔折射率: 115.9552 cm^3
• 极化性: 38.619724 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: 1.32
• LOG S: -3.0
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2