3-(2,4-difluoro-3-methoxybenzoyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 838422
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: c1(C(=O)N2CCC3(CC2)CCN(C(=O)CC3)C)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C19H24F2N2O3/c1-22-10-7-19(6-5-15(22)24)8-11-23(12-9-19)18(25)13-3-4-14(20)17(26-2)16(13)21/h3-4H,5-12H2,1-2H3
• InChIKey: JVOYYBRJPJJCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluoro-3-methoxybenzoyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(2,4-difluoro-3-methoxybenzoyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-(2,4-difluoro-3-methoxybenzoyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5721751
• LogD (pH = 7.4): 1.5721754
• Log P: 1.5721754
• 摩尔折射率: 93.7429 cm^3
• 极化性: 35.146862 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.9
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2