5-acetyl-N-[(1R,3S)-3-{[(2-methylphenyl)methyl]carbamoyl}cyclopentyl]thiophene-2-carboxamide

• ChemBase编号: 676537
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: s1c(C(=O)N[C@H]2C[C@@H](C(=O)NCc3c(C)cccc3)CC2)ccc1C(=O)C
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)c1ccc(s1)C(=O)C)NCc1ccccc1C
• InChI: InChI=1S/C21H24N2O3S/c1-13-5-3-4-6-16(13)12-22-20(25)15-7-8-17(11-15)23-21(26)19-10-9-18(27-19)14(2)24/h3-6,9-10,15,17H,7-8,11-12H2,1-2H3,(H,22,25)(H,23,26)/t15-,17+/m0/s1
• InChIKey: DGUGICAQWMXYJE-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(1R,3S)-3-{[(2-methylphenyl)methyl]carbamoyl}cyclopentyl]thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(1R,3S)-3-{[(2-methylphenyl)methyl]carbamoyl}cyclopentyl]thiophene-2-carboxamide
• 别名: 5-acetyl-N-((1R*,3S*)-3-{[(2-methylbenzyl)amino]carbonyl}cyclopentyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.386359
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8826048
• LogD (pH = 7.4): 2.8826044
• Log P: 2.8826048
• 摩尔折射率: 106.1357 cm^3
• 极化性: 40.32619 Å^3
• 极化表面积: 75.27 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: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.71
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6