N-[(3S,4R)-1-(5-methoxyfuran-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 428066
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C19H22N2O4/c1-12-4-6-14(7-5-12)15-10-21(11-16(15)20-13(2)22)19(23)17-8-9-18(24-3)25-17/h4-9,15-16H,10-11H2,1-3H3,(H,20,22)/t15-,16+/m0/s1
• InChIKey: AEIKUDGVNLVWSH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-methoxyfuran-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-methoxyfuran-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(5-methoxy-2-furoyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.035108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3597182
• LogD (pH = 7.4): 1.3597182
• Log P: 1.3597182
• 摩尔折射率: 92.55 cm^3
• 极化性: 35.469677 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.98
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4