2-[(3,4-difluorophenyl)methyl]-8-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 483424
• 分子式: C17H22F2N2O
• 平均质量: 308.3661864
• 单一同位素质量: 308.17001977
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CC)Cc1cc(c(cc1)F)F
• Canonical SMILES: CCN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H22F2N2O/c1-2-20-7-5-17(6-8-20)10-16(22)21(12-17)11-13-3-4-14(18)15(19)9-13/h3-4,9H,2,5-8,10-12H2,1H3
• InChIKey: RBCAPSHYOXLCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-ethyl-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): -1.2782542
• LogD (pH = 7.4): 0.23118474
• Log P: 1.996829
• 摩尔折射率: 82.3432 cm^3
• 极化性: 31.209314 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: 2.49
• LOG S: -3.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3