8-(2,3-difluoro-4-methylbenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 725573
• 分子式: C20H26F2N2O3
• 平均质量: 380.4288464
• 单一同位素质量: 380.19114914
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCC(C)C)CC2)c(c(c(cc1)C)F)F
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(c(c1F)F)C)C
• InChI: InChI=1S/C20H26F2N2O3/c1-13(2)6-9-24-12-20(27-19(24)26)7-10-23(11-8-20)18(25)15-5-4-14(3)16(21)17(15)22/h4-5,13H,6-12H2,1-3H3
• InChIKey: LHYUIPBHWDYBBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-difluoro-4-methylbenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,3-difluoro-4-methylbenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,3-difluoro-4-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): 3.306217
• LogD (pH = 7.4): 3.306217
• Log P: 3.306217
• 摩尔折射率: 98.0925 cm^3
• 极化性: 36.91311 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: 2.87
• LOG S: -4.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4