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

• ChemBase编号: 390362
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1c(cc(cc1)F)C)CC2)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)C)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H27FN2O2/c1-15-12-17(22)3-2-16(15)13-20(26)23-10-8-21(9-11-23)7-6-19(25)24(14-21)18-4-5-18/h2-3,12,18H,4-11,13-14H2,1H3
• InChIKey: KJOIFZXKMBPIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[2-(4-fluoro-2-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[2-(4-fluoro-2-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(4-fluoro-2-methylphenyl)acetyl]-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): 2.2576344
• LogD (pH = 7.4): 2.2576349
• Log P: 2.2576349
• 摩尔折射率: 98.6121 cm^3
• 极化性: 37.774994 Å^3
• 极化表面积: 40.62 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: 2.52
• LOG S: -3.97
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3