6-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 336739
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1nc(C(=O)O)ccc1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1cccc(n1)C(=O)O)C
• InChI: InChI=1S/C16H21N5O3/c1-20(2)15-18-14(24)16(19-15)6-8-21(9-7-16)10-11-4-3-5-12(17-11)13(22)23/h3-5H,6-10H2,1-2H3,(H,22,23)(H,18,19,24)
• InChIKey: WFQKUIXUEAABKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2878377
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8458703
• LogD (pH = 7.4): -2.82243
• Log P: -2.66808
• 摩尔折射率: 87.6032 cm^3
• 极化性: 33.37794 Å^3
• 极化表面积: 98.13 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: 6
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.1
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 4