N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(thiophen-2-yl)acetyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 701870
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)Cc2sccc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cc1cccs1
• InChI: InChI=1S/C19H22N2O3S/c1-13(22)20-18-12-21(19(23)10-16-4-3-9-25-16)11-17(18)14-5-7-15(24-2)8-6-14/h3-9,17-18H,10-12H2,1-2H3,(H,20,22)/t17-,18+/m0/s1
• InChIKey: QLYRDQHKOJZHBG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(thiophen-2-yl)acetyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(thiophen-2-yl)acetyl]pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(2-thienylacetyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.367339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5898058
• LogD (pH = 7.4): 1.589806
• Log P: 1.589806
• 摩尔折射率: 96.8059 cm^3
• 极化性: 37.52606 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.62
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5