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

• ChemBase编号: 441773
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1nc(sc1)C
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1csc(n1)C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C18H25N3O3S/c1-12-19-14(10-25-12)9-21-11-18(8-15(21)17(23)24)4-6-20(7-5-18)16(22)13-2-3-13/h10,13,15H,2-9,11H2,1H3,(H,23,24)
• InChIKey: DKUOMXRCUZAITC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7274961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.846001
• LogD (pH = 7.4): -1.8847818
• Log P: -1.8457736
• 摩尔折射率: 94.1635 cm^3
• 极化性: 36.77067 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 0.36
• LOG S: -4.23
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4