7-[(3,4-difluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 752734
• 分子式: C24H26F2N2O
• 平均质量: 396.4728464
• 单一同位素质量: 396.2013199
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1Cc2c(C1)cccc2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H26F2N2O/c25-21-7-6-17(12-22(21)26)15-27-10-3-8-24(23(27)29)9-11-28(16-24)20-13-18-4-1-2-5-19(18)14-20/h1-2,4-7,12,20H,3,8-11,13-16H2
• InChIKey: QRUCVEVXQCJIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-(2,3-dihydro-1H-inden-2-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.86
• 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): 0.7825283
• LogD (pH = 7.4): 1.4244033
• Log P: 4.264745
• 摩尔折射率: 109.9938 cm^3
• 极化性: 41.722145 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