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

• ChemBase编号: 599783
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CN1CC2(CC1C(=O)O)CCNCC2)C
• InChI: InChI=1S/C16H25N3O2S/c1-3-12-14(22-11(2)18-12)9-19-10-16(4-6-17-7-5-16)8-13(19)15(20)21/h13,17H,3-10H2,1-2H3,(H,20,21)
• InChIKey: WFWOBENEISIXLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3723531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5666876
• LogD (pH = 7.4): -3.6189694
• Log P: -1.4876633
• 摩尔折射率: 86.7231 cm^3
• 极化性: 34.00695 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.19
• LOG S: -4.64
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4