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

• ChemBase编号: 590157
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C22H25N5O/c28-22(16-26-13-18-5-1-2-7-21(18)24-26)27-12-17-8-9-20(27)15-25(11-17)14-19-6-3-4-10-23-19/h1-7,10,13,17,20H,8-9,11-12,14-16H2/t17-,20+/m0/s1
• InChIKey: CWHNZJURZPPHDP-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-indazol-2-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(indazol-2-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 2-{2-oxo-2-[(1S*,5R*)-3-(pyridin-2-ylmethyl)-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): 0.31323323
• LogD (pH = 7.4): 1.7300076
• Log P: 1.9003041
• 摩尔折射率: 118.5448 cm^3
• 极化性: 43.04766 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.47
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4