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

• ChemBase编号: 693245
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2n(ccc2)C)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSC)NC(=O)c1cccn1C
• InChI: InChI=1S/C16H24N4O3S/c1-4-17-15(22)13-8-11(9-20(13)14(21)10-24-3)18-16(23)12-6-5-7-19(12)2/h5-7,11,13H,4,8-10H2,1-3H3,(H,17,22)(H,18,23)/t11-,13-/m0/s1
• InChIKey: PLGWSSMIUITEHD-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.234361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.45808026
• LogD (pH = 7.4): -0.45808017
• Log P: -0.45808017
• 摩尔折射率: 94.2006 cm^3
• 极化性: 35.859657 Å^3
• 极化表面积: 83.44 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: 0.51
• LOG S: -2.21
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6