3-(2-ethylbutyl)-8-[1-(methoxymethyl)cyclobutanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 818115
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(COC)CCC1)CC2)CC(CC)CC
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CC(CC)CC
• InChI: InChI=1S/C20H34N2O4/c1-4-16(5-2)13-22-14-20(26-18(22)24)9-11-21(12-10-20)17(23)19(15-25-3)7-6-8-19/h16H,4-15H2,1-3H3
• InChIKey: VKZCOUYJWIOEEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-8-[1-(methoxymethyl)cyclobutanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-ethylbutyl)-8-[1-(methoxymethyl)cyclobutanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-{[1-(methoxymethyl)cyclobutyl]carbonyl}-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: 0
• LogD (pH = 5.5): 2.3184738
• LogD (pH = 7.4): 2.3184743
• Log P: 2.3184743
• 摩尔折射率: 99.4991 cm^3
• 极化性: 39.207283 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.45
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7