N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 752536
• 分子式: C18H21N5O5
• 平均质量: 387.38984
• 单一同位素质量: 387.1542688
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)N2CCC3(OC(=O)NC3)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC2(CC1)CNC(=O)O2)c1nnc(o1)C
• InChI: InChI=1S/C18H21N5O5/c1-11-21-22-15(27-11)12-3-4-14(26-2)13(9-12)20-16(24)23-7-5-18(6-8-23)10-19-17(25)28-18/h3-4,9H,5-8,10H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: LKVVOLATKBHYIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.651005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30207494
• LogD (pH = 7.4): -0.30209744
• Log P: -0.30207446
• 摩尔折射率: 110.692 cm^3
• 极化性: 37.630516 Å^3
• 极化表面积: 118.82 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: 7
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.38
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 3