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

• ChemBase编号: 847091
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1c(nns1)C
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1snnc1C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C17H24N4O3S/c1-11-14(25-19-18-11)9-21-10-17(8-13(21)16(23)24)4-6-20(7-5-17)15(22)12-2-3-12/h12-13H,2-10H2,1H3,(H,23,24)
• InChIKey: LHNIPMKCOVLBCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3589686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8705525
• LogD (pH = 7.4): -1.8914562
• Log P: -1.8704203
• 摩尔折射率: 93.7102 cm^3
• 极化性: 35.963875 Å^3
• 极化表面积: 86.63 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: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -4.36
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4