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

• ChemBase编号: 731513
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)NCc1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C18H23N3O5/c1-26-13-4-2-12(3-5-13)11-19-17(25)21-8-6-18(7-9-21)14(16(23)24)10-15(22)20-18/h2-5,14H,6-11H2,1H3,(H,19,25)(H,20,22)(H,23,24)
• InChIKey: VKYAJHXGKNHECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[(4-methoxyphenyl)methyl]carbamoyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[(4-methoxyphenyl)methyl]carbamoyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[(4-methoxybenzyl)amino]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.136371
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9456365
• LogD (pH = 7.4): -3.6422813
• Log P: -0.56655574
• 摩尔折射率: 92.6049 cm^3
• 极化性: 35.80399 Å^3
• 极化表面积: 107.97 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: 5
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.87
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 4