8-(2-methylbenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 575823
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(C)cccc1)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccccc1C)C
• InChI: InChI=1S/C20H28N2O3/c1-15(2)8-11-22-14-20(25-19(22)24)9-12-21(13-10-20)18(23)17-7-5-4-6-16(17)3/h4-7,15H,8-14H2,1-3H3
• InChIKey: XFQIBSCOKAMQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylbenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-methylbenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-methylbenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.020813
• LogD (pH = 7.4): 3.0208132
• Log P: 3.0208132
• 摩尔折射率: 97.6597 cm^3
• 极化性: 37.471916 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.08
• LOG S: -4.34
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4