2-(2H-indazol-2-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 848832
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Cn3nc4c(c3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C22H23N5O2/c28-21(15-26-13-17-5-1-2-6-19(17)24-26)27-12-16-8-9-18(27)14-25(11-16)22(29)20-7-3-4-10-23-20/h1-7,10,13,16,18H,8-9,11-12,14-15H2/t16-,18+/m0/s1
• InChIKey: UXODGPOKULNVBO-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-indazol-2-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(indazol-2-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 2-{2-oxo-2-[(1S*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-2H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5612475
• LogD (pH = 7.4): 1.5612777
• Log P: 1.5612782
• 摩尔折射率: 119.0241 cm^3
• 极化性: 42.503384 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.23
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3