N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 644505
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: n1c(noc1C1CCC1)CN(C(=O)CN1C(=O)OC2(C1)CCNCC2)CC
• Canonical SMILES: CCN(C(=O)CN1CC2(OC1=O)CCNCC2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H27N5O4/c1-2-22(10-14-20-16(27-21-14)13-4-3-5-13)15(24)11-23-12-18(26-17(23)25)6-8-19-9-7-18/h13,19H,2-12H2,1H3
• InChIKey: BCYSULORSYTEBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.310322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0390797
• LogD (pH = 7.4): -2.000246
• Log P: 0.270884
• 摩尔折射率: 97.589 cm^3
• 极化性: 37.389053 Å^3
• 极化表面积: 100.8 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: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.79
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6