N-[4-methoxy-3-(methylcarbamoyl)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 859598
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2cc(C(=O)NC)c(cc2)OC)CC1
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H26N4O4/c1-20-16(24)14-11-13(5-6-15(14)27-3)21-18(26)23-10-8-19(12-23)7-4-9-22(2)17(19)25/h5-6,11H,4,7-10,12H2,1-3H3,(H,20,24)(H,21,26)
• InChIKey: SQTFFYCLMAVLRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-3-(methylcarbamoyl)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-[4-methoxy-3-(methylcarbamoyl)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-{4-methoxy-3-[(methylamino)carbonyl]phenyl}-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.378606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19331661
• LogD (pH = 7.4): 0.19331649
• Log P: 0.19331692
• 摩尔折射率: 102.4423 cm^3
• 极化性: 38.08333 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.99
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3