2-methoxy-N-[(3R,5S)-5-(methylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 482090
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2c(nccc2)OC)C1)Cc1cscc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cscc1)NC(=O)c1cccnc1OC
• InChI: InChI=1S/C18H22N4O3S/c1-19-17(24)15-8-13(10-22(15)9-12-5-7-26-11-12)21-16(23)14-4-3-6-20-18(14)25-2/h3-7,11,13,15H,8-10H2,1-2H3,(H,19,24)(H,21,23)/t13-,15+/m1/s1
• InChIKey: YZXKQEDLOCKCML-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(3R,5S)-5-(methylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[(3R,5S)-5-(methylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[(3R,5S)-5-[(methylamino)carbonyl]-1-(3-thienylmethyl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.190395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.01883866
• LogD (pH = 7.4): 0.8149482
• Log P: 0.84511054
• 摩尔折射率: 99.5058 cm^3
• 极化性: 37.979034 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.51
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6