2-[(1S,5R)-3-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 487974
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3nc4c([nH]3)cccc4)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N5O3/c1-24(2)20(28)13-26-15-8-7-14(21(26)29)11-25(12-15)19(27)10-9-18-22-16-5-3-4-6-17(16)23-18/h3-6,14-15H,7-13H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: RHLGUFWDTHADLK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50979125
• LogD (pH = 7.4): -0.28009796
• Log P: -0.27609643
• 摩尔折射率: 107.163 cm^3
• 极化性: 42.59988 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.42
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5