2-cyclopropyl-8-[(2-fluoro-4-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 784778
• 分子式: C20H27FN2O
• 平均质量: 330.4395832
• 单一同位素质量: 330.21074171
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(cc(cc1)C)F)CCC2)C1CC1
• Canonical SMILES: Cc1ccc(c(c1)F)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H27FN2O/c1-15-3-4-16(18(21)11-15)12-22-10-2-8-20(13-22)9-7-19(24)23(14-20)17-5-6-17/h3-4,11,17H,2,5-10,12-14H2,1H3
• InChIKey: LYVUPAARHDVIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(2-fluoro-4-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[(2-fluoro-4-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(2-fluoro-4-methylbenzyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.5308486
• LogD (pH = 7.4): 2.3020358
• Log P: 3.0767813
• 摩尔折射率: 94.0776 cm^3
• 极化性: 36.22881 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
• 质子受体: 2