2-[(1S,5R)-6-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 463845
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)Cn2cnc3c2cccc3)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H27N5O2/c1-22(2)19(26)12-23-9-15-7-8-16(11-23)25(10-15)20(27)13-24-14-21-17-5-3-4-6-18(17)24/h3-6,14-16H,7-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ROQYCGUXQODQGN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[2-(1,3-benzodiazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(1H-benzimidazol-1-ylacetyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8698014
• LogD (pH = 7.4): -0.09280737
• Log P: 0.13717145
• 摩尔折射率: 103.1371 cm^3
• 极化性: 41.067802 Å^3
• 极化表面积: 61.68 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: 1.14
• LOG S: -2.87
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4