2-methyl-9-(2,3,6-trifluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 784040
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C)CC2)c(c(ccc1F)F)F
• Canonical SMILES: CN1CC2(CCC1=O)CCN(CC2)C(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C17H19F3N2O2/c1-21-10-17(5-4-13(21)23)6-8-22(9-7-17)16(24)14-11(18)2-3-12(19)15(14)20/h2-3H,4-10H2,1H3
• InChIKey: LMFGSQRWQHUXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(2,3,6-trifluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(2,3,6-trifluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-(2,3,6-trifluorobenzoyl)-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): 1.5838872
• LogD (pH = 7.4): 1.5838873
• Log P: 1.5838873
• 摩尔折射率: 82.7411 cm^3
• 极化性: 30.5615 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1