(1S,5R)-6-(2-methoxyethyl)-3-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 480042
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C19H24N4O3/c1-12-20-16-6-4-13(9-17(16)21-12)18(24)22-10-14-3-5-15(11-22)23(19(14)25)7-8-26-2/h4,6,9,14-15H,3,5,7-8,10-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: QJKDILLHNANPMJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.7
• 极化表面积: 78.53 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.203038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10971451
• LogD (pH = 7.4): 0.386113
• Log P: 0.3912554
• 摩尔折射率: 96.8692 cm^3
• 极化性: 38.10616 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4