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

• ChemBase编号: 829800
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)c2c(ccs2)C)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)c1sccc1C
• InChI: InChI=1S/C19H22N2O3S/c1-12-8-9-25-18(12)19(23)21-10-16(17(11-21)20-13(2)22)14-4-6-15(24-3)7-5-14/h4-9,16-17H,10-11H2,1-3H3,(H,20,22)/t16-,17+/m0/s1
• InChIKey: NEKUZSVNNKRORN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[(3-methyl-2-thienyl)carbonyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.23786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.123062
• LogD (pH = 7.4): 2.123062
• Log P: 2.123062
• 摩尔折射率: 97.7957 cm^3
• 极化性: 37.24912 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.7
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4