7-[(2,3-difluorophenyl)methyl]-2-(3,4-dimethylbenzoyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 436365
• 分子式: C24H28F2N2O
• 平均质量: 398.4887264
• 单一同位素质量: 398.21696997
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H28F2N2O/c1-17-7-8-19(13-18(17)2)23(29)28-12-10-24(16-28)9-4-11-27(15-24)14-20-5-3-6-21(25)22(20)26/h3,5-8,13H,4,9-12,14-16H2,1-2H3
• InChIKey: JEUZFPRHZYURLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(3,4-dimethylbenzoyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(3,4-dimethylbenzoyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-(3,4-dimethylbenzoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9599304
• LogD (pH = 7.4): 4.5542674
• Log P: 4.8557405
• 摩尔折射率: 112.8392 cm^3
• 极化性: 42.232174 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.69
• LOG S: -5.33
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3