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

• ChemBase编号: 843215
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: C1(=O)N(c2cc(NC(=O)N3CCC4(OC(=O)NC4)CC3)ccc2)CCN1C
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)Nc1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C18H23N5O4/c1-21-9-10-23(17(21)26)14-4-2-3-13(11-14)20-15(24)22-7-5-18(6-8-22)12-19-16(25)27-18/h2-4,11H,5-10,12H2,1H3,(H,19,25)(H,20,24)
• InChIKey: QUMUMHYTZQDAIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.589853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22961986
• LogD (pH = 7.4): -0.22962236
• Log P: -0.22961982
• 摩尔折射率: 98.2409 cm^3
• 极化性: 36.905857 Å^3
• 极化表面积: 94.22 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: 0.87
• LOG S: -2.67
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 2