2-methyl-8-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 672514
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-11(2)15-19-12(3)14(25-15)16(22)21-7-5-18(6-8-21)9-13(17(23)24)20(4)10-18/h11,13H,5-10H2,1-4H3,(H,23,24)
• InChIKey: LUIJUEPGLPAIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -4.38
• 极化表面积: 73.74 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 1.0777878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0883938
• LogD (pH = 7.4): -1.0890448
• Log P: -1.0882796
• 摩尔折射率: 96.9214 cm^3
• 极化性: 37.217148 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3