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

• ChemBase编号: 599176
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)c2cc(c(cc2C)C)C)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)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C21H26N2O3/c1-12-8-14(3)17(9-13(12)2)21(25)23-10-18(19(11-23)22-16(5)24)20-7-6-15(4)26-20/h6-9,18-19H,10-11H2,1-5H3,(H,22,24)/t18-,19-/m1/s1
• InChIKey: UISYEKAGQWVYNJ-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.325462
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.759674
• LogD (pH = 7.4): 2.7596743
• Log P: 2.7596743
• 摩尔折射率: 101.8588 cm^3
• 极化性: 38.21019 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: 2.52
• LOG S: -3.94
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3