7-[(3,4-difluorophenyl)methyl]-2-propanoyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 630440
• 分子式: C18H22F2N2O2
• 平均质量: 336.3762864
• 单一同位素质量: 336.16493439
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N2O2/c1-2-16(23)22-9-7-18(12-22)6-3-8-21(17(18)24)11-13-4-5-14(19)15(20)10-13/h4-5,10H,2-3,6-9,11-12H2,1H3
• InChIKey: NAYXOCIKGJJKEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-propanoyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-propanoyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-propionyl-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): 2.0793853
• LogD (pH = 7.4): 2.0793858
• Log P: 2.0793858
• 摩尔折射率: 86.5445 cm^3
• 极化性: 32.792328 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: 1.39
• LOG S: -3.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2