1-[7-(hydroxymethyl)-9-(5-methyl-1,2,4-oxadiazol-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethan-1-one

• ChemBase编号: 501168
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: c1(nc(on1)C)N1CC(C2(CC1)CCN(C(=O)COC)CC2)CO
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CCN(CC2CO)c1noc(n1)C
• InChI: InChI=1S/C16H26N4O4/c1-12-17-15(18-24-12)20-8-5-16(13(9-20)10-21)3-6-19(7-4-16)14(22)11-23-2/h13,21H,3-11H2,1-2H3
• InChIKey: WLSFNRJSQUFTCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(hydroxymethyl)-9-(5-methyl-1,2,4-oxadiazol-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-9-(5-methyl-1,2,4-oxadiazol-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone
• 别名: [9-(methoxyacetyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.412877
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7356756
• LogD (pH = 7.4): -0.7356741
• Log P: -0.735674
• 摩尔折射率: 90.2061 cm^3
• 极化性: 33.45491 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.63
• LOG S: -1.59
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4