propan-2-yl 2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase编号: 660045
• 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(=O)OC(C)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: CC(OC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H24F2N2O3/c1-13(2)26-18(25)22-7-5-19(6-8-22)10-17(24)23(12-19)11-14-3-4-15(20)16(21)9-14/h3-4,9,13H,5-8,10-12H2,1-2H3
• InChIKey: RSYNROHMBITQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC传统名: isopropyl 2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• 别名: isopropyl 2-(3,4-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): 2.2595894
• LogD (pH = 7.4): 2.2595897
• Log P: 2.2595897
• 摩尔折射率: 92.6568 cm^3
• 极化性: 35.360287 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.87
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4