2-[(3,4-difluorophenyl)methyl]-N-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 469446
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)NCC)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: CCNC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2N3O2/c1-2-21-17(25)22-7-5-18(6-8-22)10-16(24)23(12-18)11-13-3-4-14(19)15(20)9-13/h3-4,9H,2,5-8,10-12H2,1H3,(H,21,25)
• InChIKey: VVYFRBTYZOGYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-N-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-N-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: 2-(3,4-difluorobenzyl)-N-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.169253
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1138537
• LogD (pH = 7.4): 1.1138539
• Log P: 1.1138539
• 摩尔折射率: 90.1878 cm^3
• 极化性: 33.952904 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.44
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3