8-{6-azaspiro[2.5]octane-1-carbonyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 829298
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C1(C2(C1)CCNCC2)C(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)C1CC21CCNCC2
• InChI: InChI=1S/C17H27N3O3/c1-2-19-12-17(23-15(19)22)5-9-20(10-6-17)14(21)13-11-16(13)3-7-18-8-4-16/h13,18H,2-12H2,1H3
• InChIKey: PNKHBUHGBUZHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-azaspiro[2.5]octane-1-carbonyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{6-azaspiro[2.5]octane-1-carbonyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(6-azaspiro[2.5]oct-1-ylcarbonyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5940752
• LogD (pH = 7.4): -2.9081585
• Log P: -0.37397468
• 摩尔折射率: 85.9275 cm^3
• 极化性: 33.793846 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2