(2S,4R)-N-methyl-1-(oxan-4-yl)-4-{4H-thieno[3,2-b]pyrrole-5-amido}pyrrolidine-2-carboxamide

• ChemBase编号: 790774
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2[nH]c3c(c2)scc3)C1)C1CCOCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C18H24N4O3S/c1-19-18(24)15-8-11(10-22(15)12-2-5-25-6-3-12)20-17(23)14-9-16-13(21-14)4-7-26-16/h4,7,9,11-12,15,21H,2-3,5-6,8,10H2,1H3,(H,19,24)(H,20,23)/t11-,15+/m1/s1
• InChIKey: JYEDTFAZBLIEOH-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-1-(oxan-4-yl)-4-{4H-thieno[3,2-b]pyrrole-5-amido}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-1-(oxan-4-yl)-4-{4H-thieno[3,2-b]pyrrole-5-amido}pyrrolidine-2-carboxamide
• 别名: N-[(3R,5S)-5-[(methylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.84782
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.968171
• LogD (pH = 7.4): -0.34753147
• Log P: -0.012421136
• 摩尔折射率: 99.497 cm^3
• 极化性: 39.26766 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.16
• LOG S: -4.64
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4