2-cyclopropyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 374762
• 分子式: C20H26F2N2O
• 平均质量: 348.4300464
• 单一同位素质量: 348.2013199
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)C)F)F)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C20H26F2N2O/c1-14-2-3-15(19(22)18(14)21)12-23-10-8-20(9-11-23)7-6-17(25)24(13-20)16-4-5-16/h2-3,16H,4-13H2,1H3
• InChIKey: QKSIMEXBXHJHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(2,3-difluoro-4-methylbenzyl)-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): 0.92125344
• LogD (pH = 7.4): 2.6145191
• Log P: 3.0635757
• 摩尔折射率: 94.448 cm^3
• 极化性: 35.917698 Å^3
• 极化表面积: 23.55 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: 2.79
• LOG S: -4.12
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3