2-[(3,5-difluorophenyl)methyl]-8-[2-(dimethylamino)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 818551
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(N(C)C)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CN(C(C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F)C)C
• InChI: InChI=1S/C20H27F2N3O2/c1-14(23(2)3)19(27)24-6-4-20(5-7-24)11-18(26)25(13-20)12-15-8-16(21)10-17(22)9-15/h8-10,14H,4-7,11-13H2,1-3H3
• InChIKey: RDTPOEXPTNPZMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-[2-(dimethylamino)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-[2-(dimethylamino)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(N,N-dimethylalanyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Log P: 1.3271782
• 摩尔折射率: 99.7887 cm^3
• 极化性: 37.97927 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9542336
• LogD (pH = 7.4): 0.77759635

Provided by Chembridge

• Log P: 1.82
• LOG S: -3.52
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0