8-[(2-aminopyridin-3-yl)methyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 485188
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(nccc1)N)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C15H22N4O2/c1-2-19-11-15(21-14(19)20)5-8-18(9-6-15)10-12-4-3-7-17-13(12)16/h3-4,7H,2,5-6,8-11H2,1H3,(H2,16,17)
• InChIKey: ZUVAVBHPJNONBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-aminopyridin-3-yl)methyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2-aminopyridin-3-yl)methyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-aminopyridin-3-yl)methyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9303703
• LogD (pH = 7.4): -0.14500204
• Log P: 0.44454506
• 摩尔折射率: 81.4728 cm^3
• 极化性: 30.963512 Å^3
• 极化表面积: 71.69 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: 1
• Log P: 0.92
• LOG S: -1.1
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 3