8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 476847
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(noc1C1CCCC1)CN1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H28N4O3/c1-21-12-18(10-14(21)17(23)24)6-8-22(9-7-18)11-15-19-16(25-20-15)13-4-2-3-5-13/h13-14H,2-12H2,1H3,(H,23,24)
• InChIKey: VLGGODQPOSEQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.295407
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6887223
• LogD (pH = 7.4): -0.87464535
• Log P: -0.85237086
• 摩尔折射率: 94.5349 cm^3
• 极化性: 36.241787 Å^3
• 极化表面积: 82.7 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: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.98
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4