8-{5-[(methylsulfanyl)methyl]pyridin-2-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 553084
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1ncc(cc1)CSC)CC2
• Canonical SMILES: CSCc1ccc(nc1)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C16H21N3O3S/c1-23-10-11-2-3-13(17-9-11)19-6-4-16(5-7-19)12(15(21)22)8-14(20)18-16/h2-3,9,12H,4-8,10H2,1H3,(H,18,20)(H,21,22)
• InChIKey: MAFZFXWALKLLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-[(methylsulfanyl)methyl]pyridin-2-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{5-[(methylsulfanyl)methyl]pyridin-2-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{5-[(methylthio)methyl]pyridin-2-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9787571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7830394
• LogD (pH = 7.4): -1.8887261
• Log P: -0.72017664
• 摩尔折射率: 89.8351 cm^3
• 极化性: 34.19212 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.6
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4