N-{2-[(2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)sulfanyl]phenyl}acetamide

• ChemBase编号: 353337
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CSc2c(NC(=O)C)cccc2)CC1
• Canonical SMILES: CC(=O)Nc1ccccc1SCC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-14(23)20-15-6-3-4-7-16(15)26-12-17(24)22-11-9-19(13-22)8-5-10-21(2)18(19)25/h3-4,6-7H,5,8-13H2,1-2H3,(H,20,23)
• InChIKey: HNMFRRZVOUPURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)sulfanyl]phenyl}acetamide
• IUPAC传统名: N-{2-[(2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)sulfanyl]phenyl}acetamide
• 别名: N-(2-{[2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]thio}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.253244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5981411
• LogD (pH = 7.4): 0.5981407
• Log P: 0.5981413
• 摩尔折射率: 104.1406 cm^3
• 极化性: 39.492928 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.63
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4