9-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 849688
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(nnc(o1)CN1CCC2(CN(C(=O)CC2)CC)CC1)C1CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2nnc(o2)C2CC2)CCC1=O
• InChI: InChI=1S/C17H26N4O2/c1-2-21-12-17(6-5-15(21)22)7-9-20(10-8-17)11-14-18-19-16(23-14)13-3-4-13/h13H,2-12H2,1H3
• InChIKey: SOGBRWDIOLEZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4818766
• LogD (pH = 7.4): -0.05946029
• Log P: 0.11346101
• 摩尔折射率: 88.6039 cm^3
• 极化性: 33.55434 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.14
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4