7-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 562126
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCNc1c(cncc1)C
• Canonical SMILES: O=C1CCC2(CN1CCNc1ccncc1C)COCC2
• InChI: InChI=1S/C16H23N3O2/c1-13-10-17-6-3-14(13)18-7-8-19-11-16(4-2-15(19)20)5-9-21-12-16/h3,6,10H,2,4-5,7-9,11-12H2,1H3,(H,17,18)
• InChIKey: FBBUMLSZQOHHBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69390374
• LogD (pH = 7.4): -0.64152086
• Log P: 0.29067954
• 摩尔折射率: 82.5867 cm^3
• 极化性: 31.196402 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.18
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4