N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(pyrrolidine-1-sulfonyl)thiophene-2-carboxamide

• ChemBase编号: 741976
• 分子式: C15H23N3O4S2
• 平均质量: 373.49082
• 单一同位素质量: 373.11299823
• SMILES: S(=O)(=O)(c1c(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)scc1)N1CCCC1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1sccc1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H23N3O4S2/c1-17-9-11(8-12(17)10-19)16-15(20)14-13(4-7-23-14)24(21,22)18-5-2-3-6-18/h4,7,11-12,19H,2-3,5-6,8-10H2,1H3,(H,16,20)/t11-,12+/m1/s1
• InChIKey: NYFJLJRPVTYTEC-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(pyrrolidine-1-sulfonyl)thiophene-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(pyrrolidine-1-sulfonyl)thiophene-2-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(pyrrolidin-1-ylsulfonyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.354148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8137517
• LogD (pH = 7.4): -0.4087165
• Log P: -0.24386464
• 摩尔折射率: 92.9635 cm^3
• 极化性: 36.359955 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.45
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4