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

• ChemBase编号: 481480
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nc2c(n1C)cccc2)CCN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1CCc1nc3c(n1C)cccc3)COCC2
• InChI: InChI=1S/C18H23N3O2/c1-20-15-5-3-2-4-14(15)19-16(20)7-10-21-12-18(8-6-17(21)22)9-11-23-13-18/h2-5H,6-13H2,1H3
• InChIKey: OLXMTZBFNGXRRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-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): 1.0898521
• LogD (pH = 7.4): 1.2622583
• Log P: 1.2650181
• 摩尔折射率: 87.8658 cm^3
• 极化性: 35.26207 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.9
• LOG S: -3.51
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3