2-{2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide

• ChemBase编号: 439786
• 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(C(=O)N)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: NC(=O)C(N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H23F2N3O2/c1-12(17(21)25)22-6-4-18(5-7-22)9-16(24)23(11-18)10-13-2-3-14(19)15(20)8-13/h2-3,8,12H,4-7,9-11H2,1H3,(H2,21,25)
• InChIKey: FNIRFNIHKYYFML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide
• IUPAC传统名: 2-{2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide
• 别名: 2-[2-(3,4-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.063871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2446082
• LogD (pH = 7.4): 0.44279766
• Log P: 0.87982607
• 摩尔折射率: 89.9953 cm^3
• 极化性: 34.321335 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 0.99
• LOG S: -2.61
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4