1-methyl-N-[(1R,3S)-3-{[3-(methylsulfanyl)phenyl]carbamoyl}cyclopentyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 469890
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(c1n(ccc1)C)N[C@H]1C[C@@H](C(=O)Nc2cc(SC)ccc2)CC1
• Canonical SMILES: CSc1cccc(c1)NC(=O)[C@H]1CC[C@H](C1)NC(=O)c1cccn1C
• InChI: InChI=1S/C19H23N3O2S/c1-22-10-4-7-17(22)19(24)21-15-9-8-13(11-15)18(23)20-14-5-3-6-16(12-14)25-2/h3-7,10,12-13,15H,8-9,11H2,1-2H3,(H,20,23)(H,21,24)/t13-,15+/m0/s1
• InChIKey: BXSAWSCXKINHOS-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1R,3S)-3-{[3-(methylsulfanyl)phenyl]carbamoyl}cyclopentyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-methyl-N-[(1R,3S)-3-{[3-(methylsulfanyl)phenyl]carbamoyl}cyclopentyl]pyrrole-2-carboxamide
• 别名: 1-methyl-N-[(1R*,3S*)-3-({[3-(methylthio)phenyl]amino}carbonyl)cyclopentyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.803599
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9110887
• LogD (pH = 7.4): 2.9110887
• Log P: 2.911089
• 摩尔折射率: 103.2554 cm^3
• 极化性: 38.630936 Å^3
• 极化表面积: 63.13 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: 2
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.56
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 5