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

• ChemBase编号: 663969
• 分子式: C17H22F2N2O
• 平均质量: 308.3661864
• 单一同位素质量: 308.17001977
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)Cc1c(c(c(cc1)C)F)F
• Canonical SMILES: O=C1CCC2(CN1Cc1ccc(c(c1F)F)C)CCNCC2
• InChI: InChI=1S/C17H22F2N2O/c1-12-2-3-13(16(19)15(12)18)10-21-11-17(5-4-14(21)22)6-8-20-9-7-17/h2-3,20H,4-11H2,1H3
• InChIKey: HDVCRSDEGNACAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-difluoro-4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(2,3-difluoro-4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(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: 1
• LogD (pH = 5.5): -1.0050399
• LogD (pH = 7.4): -0.31766915
• Log P: 2.2149632
• 摩尔折射率: 81.9421 cm^3
• 极化性: 31.136885 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 2.25
• LOG S: -3.37
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2