2-cyclopropyl-9-(2,3-difluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 734160
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CC3)CC2)c(c(F)ccc1)F
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C19H22F2N2O2/c20-15-3-1-2-14(17(15)21)18(25)22-10-8-19(9-11-22)7-6-16(24)23(12-19)13-4-5-13/h1-3,13H,4-12H2
• InChIKey: HBHPZMTYAKSZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(2,3-difluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(2,3-difluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(2,3-difluorobenzoyl)-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): 1.9067497
• LogD (pH = 7.4): 1.90675
• Log P: 1.90675
• 摩尔折射率: 89.7359 cm^3
• 极化性: 33.707264 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: 0.79
• LOG S: -2.42
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2