(2-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)urea

• ChemBase编号: 416270
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CNC(=O)N)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4O3/c19-14-3-1-13(2-4-14)11-23-12-18(9-15(23)24)5-7-22(8-6-18)16(25)10-21-17(20)26/h1-4H,5-12H2,(H3,20,21,26)
• InChIKey: YRBMJYDDEZRYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethylurea
• 别名: N-{2-[2-(4-chlorobenzyl)-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: 14.865038
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.25327268
• LogD (pH = 7.4): -0.2532725
• Log P: -0.2532725
• 摩尔折射率: 97.718 cm^3
• 极化性: 37.672585 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: 0.64
• LOG S: -2.51
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4