N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 643336
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CC1)Nc1c(c(C(=O)N2CCCC2)ccc1)C
• Canonical SMILES: O=C(N1CCC2(CC1)CNC(=O)O2)Nc1cccc(c1C)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N4O4/c1-14-15(17(25)23-9-2-3-10-23)5-4-6-16(14)22-18(26)24-11-7-20(8-12-24)13-21-19(27)28-20/h4-6H,2-3,7-13H2,1H3,(H,21,27)(H,22,26)
• InChIKey: HEZRPKILXWOARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-[2-methyl-3-(pyrrolidin-1-ylcarbonyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.537405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9435332
• LogD (pH = 7.4): 0.9435305
• Log P: 0.94353336
• 摩尔折射率: 105.2149 cm^3
• 极化性: 39.14087 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.59
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2