8-(2,4-difluoro-3-methoxybenzoyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 593724
• 分子式: C17H20F2N2O4
• 平均质量: 354.3485064
• 单一同位素质量: 354.13911357
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CCC2)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C17H20F2N2O4/c1-20-10-17(25-16(20)23)6-3-8-21(9-7-17)15(22)11-4-5-12(18)14(24-2)13(11)19/h4-5H,3,6-10H2,1-2H3
• InChIKey: ODCNJRBNEPIFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,4-difluoro-3-methoxybenzoyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(2,4-difluoro-3-methoxybenzoyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-(2,4-difluoro-3-methoxybenzoyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5415689
• LogD (pH = 7.4): 1.5415689
• Log P: 1.5415689
• 摩尔折射率: 85.7369 cm^3
• 极化性: 32.26347 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.13
• LOG S: -2.75
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2