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

• ChemBase编号: 819562
• 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(CCC(=O)OC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: COC(=O)CCN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H24F2N2O3/c1-26-18(25)2-5-22-6-3-19(4-7-22)11-17(24)23(13-19)12-14-8-15(20)10-16(21)9-14/h8-10H,2-7,11-13H2,1H3
• InChIKey: VWQBMDHARVPFEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoate
• IUPAC传统名: methyl 3-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoate
• 别名: methyl 3-[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): -1.5468131
• LogD (pH = 7.4): 0.1486193
• Log P: 1.5009112
• 摩尔折射率: 93.1477 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.88
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6