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

• ChemBase编号: 402772
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C21H26N2O3/c1-4-5-18-12-23(13-19(18)22-15(3)24)21(25)17-9-7-16(8-10-17)20-11-6-14(2)26-20/h6-11,18-19H,4-5,12-13H2,1-3H3,(H,22,24)/t18-,19-/m1/s1
• InChIKey: YEPQWRGYGBZJMB-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.7
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.24

JChem

• 摩尔折射率: 101.1852 cm^3
• 极化性: 39.79229 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.437564
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5167968
• LogD (pH = 7.4): 2.516797
• Log P: 2.516797