methyl 2-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetate

• ChemBase编号: 620335
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)OC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: COC(=O)CN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N2O3/c1-25-17(24)11-21-4-2-18(3-5-21)9-16(23)22(12-18)10-13-6-14(19)8-15(20)7-13/h6-8H,2-5,9-12H2,1H3
• InChIKey: XGBJLXGPCRTWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetate
• IUPAC传统名: methyl 2-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetate
• 别名: methyl [2-(3,5-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.055565465
• LogD (pH = 7.4): 1.187729
• Log P: 1.2638985
• 摩尔折射率: 88.4483 cm^3
• 极化性: 33.90541 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.63
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5