benzyl N-(1-{[2-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl)carbamate

• ChemBase编号: 711985
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: C(=O)(N1CC(NC(=O)OCc2ccccc2)CC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCC(C1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C20H23N3O3S/c1-27-18-10-6-5-9-17(18)22-19(24)23-12-11-16(13-23)21-20(25)26-14-15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: HOVGSKUQXMUDMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-(1-{[2-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl)carbamate
• IUPAC传统名: benzyl N-(1-{[2-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl)carbamate
• 别名: benzyl [1-({[2-(methylthio)phenyl]amino}carbonyl)pyrrolidin-3-yl]carbamate

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.446896
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2668087
• LogD (pH = 7.4): 3.2668052
• Log P: 3.2668087
• 摩尔折射率: 108.3464 cm^3
• 极化性: 41.205364 Å^3
• 极化表面积: 70.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.39
• 极化表面积: 70.67 Å^2