N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 623510
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2ccc(c3oc(cc3)C)cc2)C1)C1CC1)C(=O)C
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C21H24N2O3/c1-13-3-10-20(26-13)16-6-8-17(9-7-16)21(25)22-19-12-23(14(2)24)11-18(19)15-4-5-15/h3,6-10,15,18-19H,4-5,11-12H2,1-2H3,(H,22,25)/t18-,19+/m1/s1
• InChIKey: GIMNHNSJBYTHJQ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-(5-methylfuran-2-yl)benzamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-(5-methyl-2-furyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.693455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8955214
• LogD (pH = 7.4): 1.8955216
• Log P: 1.8955216
• 摩尔折射率: 99.3306 cm^3
• 极化性: 39.062347 Å^3
• 极化表面积: 62.55 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: 2.75
• LOG S: -4.12
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4