8-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 777543
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N1CCC3(OCCC3)CCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C18H23N3O2/c1-20-13-19-15-12-14(4-5-16(15)20)17(22)21-9-2-6-18(8-10-21)7-3-11-23-18/h4-5,12-13H,2-3,6-11H2,1H3
• InChIKey: OTQOHGRVFBQSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-(1-methyl-1,3-benzodiazole-5-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5183225
• LogD (pH = 7.4): 1.5882958
• Log P: 1.5892874
• 摩尔折射率: 89.2877 cm^3
• 极化性: 35.04651 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.95
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 1