N-[(3S,4R)-1-(1H-indole-2-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 750401
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)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)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N3O3/c1-12-7-8-19(26-12)15-10-23(11-18(15)21-13(2)24)20(25)17-9-14-5-3-4-6-16(14)22-17/h3-9,15,18,22H,10-11H2,1-2H3,(H,21,24)/t15-,18-/m1/s1
• InChIKey: JFPDZBKIKKLWHA-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1H-indole-2-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1H-indole-2-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(1H-indol-2-ylcarbonyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.326458
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.238173
• LogD (pH = 7.4): 1.2381687
• Log P: 1.2381732
• 摩尔折射率: 97.6992 cm^3
• 极化性: 38.119503 Å^3
• 极化表面积: 78.34 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: 2
• Log P: 0.7
• LOG S: -2.36
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 3