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

• ChemBase编号: 734018
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2n(ccc2)C)C1)CCCSC
• Canonical SMILES: CSCCCN1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1cccn1C
• InChI: InChI=1S/C17H28N4O2S/c1-4-18-16(22)15-11-13(12-21(15)9-6-10-24-3)19-17(23)14-7-5-8-20(14)2/h5,7-8,13,15H,4,6,9-12H2,1-3H3,(H,18,22)(H,19,23)/t13-,15+/m1/s1
• InChIKey: YJXBSSAHBHSMDD-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.401795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0727551
• LogD (pH = 7.4): 0.46307772
• Log P: 0.7096872
• 摩尔折射率: 99.2865 cm^3
• 极化性: 37.967354 Å^3
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.49
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 8