2-(9-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)acetamide

• ChemBase编号: 777315
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1c(noc1CC(C)C)CN1CCC2(CN(C(=O)CC2)CC(=O)N)CC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CC(=O)N)C
• InChI: InChI=1S/C18H29N5O3/c1-13(2)9-16-20-15(21-26-16)11-22-7-5-18(6-8-22)4-3-17(25)23(12-18)10-14(19)24/h13H,3-12H2,1-2H3,(H2,19,24)
• InChIKey: NIMURSDBSKICTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(9-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)acetamide
• IUPAC传统名: 2-(9-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)acetamide
• 别名: 2-{9-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.879967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4344366
• LogD (pH = 7.4): 0.4434519
• Log P: 0.481384
• 摩尔折射率: 98.0136 cm^3
• 极化性: 37.368725 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.25
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6