methyl 4-(1-{[4-(methylsulfanyl)phenyl]carbamoyl}-6-azaspiro[2.5]octan-6-yl)-4-oxobutanoate

• ChemBase编号: 471498
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(C(=O)CCC(=O)OC)CC2
• Canonical SMILES: COC(=O)CCC(=O)N1CCC2(CC1)CC2C(=O)Nc1ccc(cc1)SC
• InChI: InChI=1S/C20H26N2O4S/c1-26-18(24)8-7-17(23)22-11-9-20(10-12-22)13-16(20)19(25)21-14-3-5-15(27-2)6-4-14/h3-6,16H,7-13H2,1-2H3,(H,21,25)
• InChIKey: MNQUJGOBPHIXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(1-{[4-(methylsulfanyl)phenyl]carbamoyl}-6-azaspiro[2.5]octan-6-yl)-4-oxobutanoate
• IUPAC传统名: methyl 4-(1-{[4-(methylsulfanyl)phenyl]carbamoyl}-6-azaspiro[2.5]octan-6-yl)-4-oxobutanoate
• 别名: methyl 4-[1-({[4-(methylthio)phenyl]amino}carbonyl)-6-azaspiro[2.5]oct-6-yl]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 14.039376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6467905
• LogD (pH = 7.4): 1.6467905
• Log P: 1.6467906
• 摩尔折射率: 106.5613 cm^3
• 极化性: 40.889534 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.82
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5