7-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 477598
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(=O)n(c2c(n1C)ccc(CN1C(=O)CCC3(C1)COCC3)c2)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccc3c(c1)n(C)c(=O)n3C)COCC2
• InChI: InChI=1S/C18H23N3O3/c1-19-14-4-3-13(9-15(14)20(2)17(19)23)10-21-11-18(6-5-16(21)22)7-8-24-12-18/h3-4,9H,5-8,10-12H2,1-2H3
• InChIKey: BCXCZJFDWXEHBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7070669
• LogD (pH = 7.4): 0.707067
• Log P: 0.707067
• 摩尔折射率: 90.2008 cm^3
• 极化性: 34.477993 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.54
• 极化表面积: 56.47 Å^2
• 可自由旋转的化学键: 2