8-[(6-carboxypyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 331286
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1nc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C17H21N3O5/c1-19-14(21)9-12(15(22)23)17(19)5-7-20(8-6-17)10-11-3-2-4-13(18-11)16(24)25/h2-4,12H,5-10H2,1H3,(H,22,23)(H,24,25)
• InChIKey: CGOHVNCVMGEEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-carboxypyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(6-carboxypyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(6-carboxypyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.108742
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.7587104
• LogD (pH = 7.4): -6.5972123
• Log P: -3.433017
• 摩尔折射率: 87.3989 cm^3
• 极化性: 33.91968 Å^3
• 极化表面积: 111.04 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: 7
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.19
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 4