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

• ChemBase编号: 574299
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: N1(C(=O)CC2(C1)CCN(C(C(=O)OC)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: COC(=O)C(N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C19H24F2N2O3/c1-13(18(25)26-2)22-5-3-19(4-6-22)10-17(24)23(12-19)11-14-7-15(20)9-16(21)8-14/h7-9,13H,3-6,10-12H2,1-2H3
• InChIKey: CKOOLZSXAKPOQA-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}propanoate
• IUPAC传统名: methyl 2-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoate
• 别名: methyl 2-[2-(3,5-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36209333
• LogD (pH = 7.4): 1.6982762
• Log P: 1.8326627
• 摩尔折射率: 92.9422 cm^3
• 极化性: 35.730457 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: 2.53
• LOG S: -4.03
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5