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

• ChemBase编号: 501012
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-19-15(21)10-14(17(24)25)18(19)6-8-20(9-7-18)11-12-2-4-13(5-3-12)16(22)23/h2-5,14H,6-11H2,1H3,(H,22,23)(H,24,25)
• InChIKey: FDGAGKHIOFQYDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4232876
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6738107
• LogD (pH = 7.4): -5.411568
• Log P: -2.6248212
• 摩尔折射率: 90.45 cm^3
• 极化性: 34.764423 Å^3
• 极化表面积: 98.15 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: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.58
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4