(1S,5R)-6-methyl-3-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 484036
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1C)CN(C2)Cc1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-23-15-8-7-14(21(23)26)11-25(12-15)13-16-9-10-19(27-16)20-22-17-5-3-4-6-18(17)24(20)2/h3-6,9-10,14-15H,7-8,11-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: IACRSYAOOJLUHK-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.90011716
• LogD (pH = 7.4): 0.7851191
• Log P: 2.1872647
• 摩尔折射率: 113.3226 cm^3
• 极化性: 41.408085 Å^3
• 极化表面积: 54.51 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.59
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 3