2-(cyclopropylmethyl)-9-(2,3-difluoro-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 655267
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3CC3)CC2)c(c(c(cc1)C)F)F
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)C(=O)c1ccc(c(c1F)F)C
• InChI: InChI=1S/C21H26F2N2O2/c1-14-2-5-16(19(23)18(14)22)20(27)24-10-8-21(9-11-24)7-6-17(26)25(13-21)12-15-3-4-15/h2,5,15H,3-4,6-13H2,1H3
• InChIKey: FTDRYFBCXHEYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(2,3-difluoro-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(2,3-difluoro-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(2,3-difluoro-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7351837
• LogD (pH = 7.4): 2.7351842
• Log P: 2.7351842
• 摩尔折射率: 99.5079 cm^3
• 极化性: 37.289146 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.47
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3