N-(2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}phenyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 524113
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)c(N(C(=O)c2sccc2)C)cccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccccc1N(C(=O)c1cccs1)C
• InChI: InChI=1S/C19H23N3O3S/c1-21-11-13(10-14(21)12-23)20-18(24)15-6-3-4-7-16(15)22(2)19(25)17-8-5-9-26-17/h3-9,13-14,23H,10-12H2,1-2H3,(H,20,24)/t13-,14+/m1/s1
• InChIKey: NWMMHJXJHFXWNP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}phenyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-(2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}phenyl)-N-methylthiophene-2-carboxamide
• 别名: N-[2-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}carbonyl)phenyl]-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.400089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0309948
• LogD (pH = 7.4): 0.7014126
• Log P: 1.2529058
• 摩尔折射率: 102.1206 cm^3
• 极化性: 38.77366 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.63
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5