6-[2-(methylsulfanyl)benzoyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 435729
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: C12(C(C1)C(=O)Nc1cc(N3C(=O)NCC3)ccc1)CCN(C(=O)c1c(SC)cccc1)CC2
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC2(CC1)CC2C(=O)Nc1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C25H28N4O3S/c1-33-21-8-3-2-7-19(21)23(31)28-12-9-25(10-13-28)16-20(25)22(30)27-17-5-4-6-18(15-17)29-14-11-26-24(29)32/h2-8,15,20H,9-14,16H2,1H3,(H,26,32)(H,27,30)
• InChIKey: ZXSJCJKCXJTGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(methylsulfanyl)benzoyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(methylsulfanyl)benzoyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[2-(methylthio)benzoyl]-N-[3-(2-oxo-1-imidazolidinyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.704477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3505902
• LogD (pH = 7.4): 2.35059
• Log P: 2.3505902
• 摩尔折射率: 131.1527 cm^3
• 极化性: 49.2532 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -6.78
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4