N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 658861
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2n(ccc2)C)C1)Cc1sc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(s1)C)NC(=O)c1cccn1C
• InChI: InChI=1S/C19H26N4O2S/c1-4-20-18(24)17-10-14(21-19(25)16-6-5-9-22(16)3)11-23(17)12-15-8-7-13(2)26-15/h5-9,14,17H,4,10-12H2,1-3H3,(H,20,24)(H,21,25)/t14-,17-/m0/s1
• InChIKey: ZYEAVTXPQRSMAI-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-1-[(5-methyl-2-thienyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.30625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.52445096
• LogD (pH = 7.4): 1.853132
• Log P: 1.9846661
• 摩尔折射率: 104.008 cm^3
• 极化性: 39.39892 Å^3
• 极化表面积: 66.37 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: 1.43
• LOG S: -3.15
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 6