2-cyclopropyl-9-(2,6-difluoro-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 599844
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CC3)CC2)c(c(ccc1F)C)F
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)C(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C20H24F2N2O2/c1-13-2-5-15(21)17(18(13)22)19(26)23-10-8-20(9-11-23)7-6-16(25)24(12-20)14-3-4-14/h2,5,14H,3-4,6-12H2,1H3
• InChIKey: KTWBEDUVQGOLQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(2,6-difluoro-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(2,6-difluoro-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(2,6-difluoro-3-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): 2.420171
• LogD (pH = 7.4): 2.4201713
• Log P: 2.4201715
• 摩尔折射率: 94.7771 cm^3
• 极化性: 35.4652 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.49
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2