7-cyclohexyl-2-(5-fluoro-2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 535249
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2c(ccc(c2)F)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1)C
• InChI: InChI=1S/C22H29FN2O2/c1-16-8-9-17(23)14-19(16)20(26)24-13-11-22(15-24)10-5-12-25(21(22)27)18-6-3-2-4-7-18/h8-9,14,18H,2-7,10-13,15H2,1H3
• InChIKey: QQAMZBZLLNBMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(5-fluoro-2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(5-fluoro-2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-(5-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): 3.678539
• LogD (pH = 7.4): 3.6785412
• Log P: 3.6785412
• 摩尔折射率: 103.8145 cm^3
• 极化性: 39.40052 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: 3.28
• LOG S: -4.72
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2