3-(methoxymethyl)-N-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 783436
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: C(=O)(N1CC(CC1)COC)Nc1c(SCc2ccc(cc2)C)cccc1
• Canonical SMILES: COCC1CCN(C1)C(=O)Nc1ccccc1SCc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O2S/c1-16-7-9-17(10-8-16)15-26-20-6-4-3-5-19(20)22-21(24)23-12-11-18(13-23)14-25-2/h3-10,18H,11-15H2,1-2H3,(H,22,24)
• InChIKey: UEEHVURMJWGZSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-N-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(methoxymethyl)-N-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)pyrrolidine-1-carboxamide
• 别名: 3-(methoxymethyl)-N-{2-[(4-methylbenzyl)thio]phenyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.434892
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.105871
• LogD (pH = 7.4): 4.1058674
• Log P: 4.105871
• 摩尔折射率: 110.4467 cm^3
• 极化性: 41.76308 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6