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

• ChemBase编号: 411851
• 分子式: C18H22FN3O4
• 平均质量: 363.3833832
• 单一同位素质量: 363.15943442
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)NCc1ccc(F)cc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)NCc1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3O4/c1-21-15(23)10-14(16(24)25)18(21)6-8-22(9-7-18)17(26)20-11-12-2-4-13(19)5-3-12/h2-5,14H,6-11H2,1H3,(H,20,26)(H,24,25)
• InChIKey: SGWBYCPTKYZJMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.194007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3668681
• LogD (pH = 7.4): -3.0800338
• Log P: -0.042506494
• 摩尔折射率: 91.2548 cm^3
• 极化性: 34.835644 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.59
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3