N-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 821506
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CCC1)Nc1cc(C(=O)NC)c(cc1)OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C18H24N4O5/c1-19-15(23)13-10-12(4-5-14(13)26-2)21-16(24)22-8-3-6-18(7-9-22)11-20-17(25)27-18/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,23)(H,20,25)(H,21,24)
• InChIKey: COLBDZWLKQZQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: N-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: N-{4-methoxy-3-[(methylamino)carbonyl]phenyl}-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.612878
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.16032974
• LogD (pH = 7.4): 0.16032748
• Log P: 0.16032985
• 摩尔折射率: 98.8438 cm^3
• 极化性: 36.988182 Å^3
• 极化表面积: 109.0 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: 5
• 质子供体: 3
• Log P: 0.04
• LOG S: -3.29
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 3