7-cyclopentyl-2-(4-fluoro-2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 786638
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)c2c(cc(cc2)F)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C21H27FN2O2/c1-15-13-16(22)7-8-18(15)19(25)23-12-10-21(14-23)9-4-11-24(20(21)26)17-5-2-3-6-17/h7-8,13,17H,2-6,9-12,14H2,1H3
• InChIKey: FVUMMMOTAGBUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(4-fluoro-2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(4-fluoro-2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-(4-fluoro-2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2339704
• LogD (pH = 7.4): 3.2339725
• Log P: 3.2339725
• 摩尔折射率: 99.2135 cm^3
• 极化性: 37.564342 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: 2.68
• LOG S: -4.1
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2