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

• ChemBase编号: 316810
• 分子式: C18H22F2N2O2
• 平均质量: 336.3762864
• 单一同位素质量: 336.16493439
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N2O2/c1-2-16(23)21-5-3-18(4-6-21)10-17(24)22(12-18)11-13-7-14(19)9-15(20)8-13/h7-9H,2-6,10-12H2,1H3
• InChIKey: NNOYGKGBFUZYFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.567451
• LogD (pH = 7.4): 1.5674514
• Log P: 1.5674514
• 摩尔折射率: 86.4927 cm^3
• 极化性: 32.794384 Å^3
• 极化表面积: 40.62 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: 2.02
• LOG S: -3.38
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3