(1S,5R)-3-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 864679
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3nc4c([nH]3)ccc(c4C)C)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H26N4O2/c1-12-4-7-16-19(13(12)2)22-17(21-16)8-9-18(25)24-10-14-5-6-15(11-24)23(3)20(14)26/h4,7,14-15H,5-6,8-11H2,1-3H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: QETJTPKMRNUTFG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 12.600058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9747684
• LogD (pH = 7.4): 1.6105025
• Log P: 1.6323535
• 摩尔折射率: 99.5452 cm^3
• 极化性: 39.383713 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.45
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3