methyl 2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase编号: 654713
• 分子式: C17H20F2N2O3
• 平均质量: 338.3491064
• 单一同位素质量: 338.14419895
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)OC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: COC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C17H20F2N2O3/c1-24-16(23)20-4-2-17(3-5-20)9-15(22)21(11-17)10-12-6-13(18)8-14(19)7-12/h6-8H,2-5,9-11H2,1H3
• InChIKey: BEVSBEOYMZTDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC传统名: methyl 2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• 别名: methyl 2-(3,5-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4862064
• LogD (pH = 7.4): 1.4862067
• Log P: 1.4862067
• 摩尔折射率: 83.4894 cm^3
• 极化性: 31.71827 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.02
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3