8-(2-{[(4-methylphenyl)methyl]carbamoyl}ethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 863611
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CCC(=O)NCc1ccc(cc1)C)CC2
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C20H27N3O4/c1-14-2-4-15(5-3-14)13-21-17(24)6-9-23-10-7-20(8-11-23)16(19(26)27)12-18(25)22-20/h2-5,16H,6-13H2,1H3,(H,21,24)(H,22,25)(H,26,27)
• InChIKey: LHOQRTNLBACELM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-{[(4-methylphenyl)methyl]carbamoyl}ethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(2-{[(4-methylphenyl)methyl]carbamoyl}ethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{3-[(4-methylbenzyl)amino]-3-oxopropyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.753857
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.616061
• LogD (pH = 7.4): -2.6208656
• Log P: -2.612005
• 摩尔折射率: 100.8412 cm^3
• 极化性: 39.05811 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.13
• LOG S: -3.34
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6