1-{2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase编号: 594654
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CNC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C18H30N4O3/c1-20(2)17(25)19-11-15(23)22-10-8-18(13-22)7-4-9-21(16(18)24)12-14-5-3-6-14/h14H,3-13H2,1-2H3,(H,19,25)
• InChIKey: SMRXYPKAYNPNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-{2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.848598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39735916
• LogD (pH = 7.4): -0.39735788
• Log P: -0.39735785
• 摩尔折射率: 94.6888 cm^3
• 极化性: 36.506447 Å^3
• 极化表面积: 72.96 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: 0.98
• LOG S: -2.59
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4