N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 778355
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)c2scc3c2CCCC3)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C20H24N2O3S/c1-12-7-8-18(25-12)16-9-22(10-17(16)21-13(2)23)20(24)19-15-6-4-3-5-14(15)11-26-19/h7-8,11,16-17H,3-6,9-10H2,1-2H3,(H,21,23)/t16-,17-/m1/s1
• InChIKey: WCABKRDBBGJRBG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.112869
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5845456
• LogD (pH = 7.4): 2.5845456
• Log P: 2.5845456
• 摩尔折射率: 101.1073 cm^3
• 极化性: 38.09678 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.6
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3