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

• ChemBase编号: 832712
• 分子式: C18H22F2N4O3
• 平均质量: 380.3890864
• 单一同位素质量: 380.16599702
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CNC(=O)N)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: NC(=O)NCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N4O3/c19-13-5-12(6-14(20)7-13)10-24-11-18(8-15(24)25)1-3-23(4-2-18)16(26)9-22-17(21)27/h5-7H,1-4,8-11H2,(H3,21,22,27)
• InChIKey: PQZKGARJVSLALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethylurea
• 别名: N-{2-[2-(3,5-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.8338585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5719135
• LogD (pH = 7.4): -0.5719133
• Log P: -0.5719133
• 摩尔折射率: 93.346 cm^3
• 极化性: 35.265625 Å^3
• 极化表面积: 95.74 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: 2
• Log P: 0.19
• LOG S: -3.45
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4