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

• ChemBase编号: 650607
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nnc(o1)CN1CCC2(CN(C(=O)CC2)CCO)CC1)C1CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2nnc(o2)C2CC2)CCC1=O
• InChI: InChI=1S/C17H26N4O3/c22-10-9-21-12-17(4-3-15(21)23)5-7-20(8-6-17)11-14-18-19-16(24-14)13-1-2-13/h13,22H,1-12H2
• InChIKey: CBCOWUTVBFDZDK-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-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5287864
• LogD (pH = 7.4): -1.1063702
• Log P: -0.933449
• 摩尔折射率: 90.1476 cm^3
• 极化性: 34.20802 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.57
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5