4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 419494
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nnc(o1)CN1CC2(N(CC1)C)CCC(=O)NCC2)C1CC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C16H25N5O2/c1-20-8-9-21(10-14-18-19-15(23-14)12-2-3-12)11-16(20)5-4-13(22)17-7-6-16/h12H,2-11H2,1H3,(H,17,22)
• InChIKey: IFFRCYUDZGMJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.875772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8948102
• LogD (pH = 7.4): -2.150483
• Log P: -0.9884094
• 摩尔折射率: 87.4574 cm^3
• 极化性: 33.249393 Å^3
• 极化表面积: 74.5 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: 6
• 质子供体: 1
• Log P: -1.3
• LOG S: -1.73
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3