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

• ChemBase编号: 854458
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Nc1ccc(cc1)C(C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Nc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H27N3O4/c1-13(2)14-4-6-15(7-5-14)21-19(27)23-10-8-20(9-11-23)16(18(25)26)12-17(24)22(20)3/h4-7,13,16H,8-12H2,1-3H3,(H,21,27)(H,25,26)
• InChIKey: NVOOBPOUPFSIOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.47
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.81

JChem

• 摩尔折射率: 102.175 cm^3
• 极化性: 38.66776 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.021784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13568568
• LogD (pH = 7.4): -1.793548
• Log P: 1.3528961