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

• ChemBase编号: 638344
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(C(=O)Cn2cnc3c2cccc3)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C22H25N5O/c28-22(15-26-16-24-20-6-1-2-7-21(20)26)27-12-17-8-9-19(27)14-25(11-17)13-18-5-3-4-10-23-18/h1-7,10,16-17,19H,8-9,11-15H2/t17-,19+/m0/s1
• InChIKey: ZGBAEQGGJQCLSO-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-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-(1,3-benzodiazol-1-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 1-{2-oxo-2-[(1S*,5R*)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25538856
• LogD (pH = 7.4): 1.4313413
• Log P: 1.6070513
• 摩尔折射率: 107.3704 cm^3
• 极化性: 43.04493 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: 1.78
• LOG S: -2.16
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4