(2S,4R)-4-(1-benzothiophene-2-amido)-N-[2-(dimethylamino)ethyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 425987
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(sc2c(c1)cccc2)C(=O)N[C@@H]1C[C@@H](C(=O)N(CCN(C)C)C)NC1
• Canonical SMILES: CN(CCN(C(=O)[C@H]1NC[C@@H](C1)NC(=O)c1cc2c(s1)cccc2)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-22(2)8-9-23(3)19(25)15-11-14(12-20-15)21-18(24)17-10-13-6-4-5-7-16(13)26-17/h4-7,10,14-15,20H,8-9,11-12H2,1-3H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: QXODZJHMMOAUBR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1-benzothiophene-2-amido)-N-[2-(dimethylamino)ethyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1-benzothiophene-2-amido)-N-[2-(dimethylamino)ethyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-[(1-benzothien-2-ylcarbonyl)amino]-N-[2-(dimethylamino)ethyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.505429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.905065
• LogD (pH = 7.4): -1.6797452
• Log P: 0.98881847
• 摩尔折射率: 103.9129 cm^3
• 极化性: 41.290997 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.8
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6