1-methyl-8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 432003
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H22N2O3S/c1-11-3-4-12(22-11)10-18-7-5-16(6-8-18)13(15(20)21)9-14(19)17(16)2/h3-4,13H,5-10H2,1-2H3,(H,20,21)
• InChIKey: YNZOAOAVXBPLPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.375326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.491333
• LogD (pH = 7.4): -1.4773995
• Log P: -1.4707913
• 摩尔折射率: 85.14 cm^3
• 极化性: 32.835396 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.8
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3