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

• ChemBase编号: 385643
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)CCCC(=O)c1ccccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O4/c1-15-11-12-21(28-15)18-13-24(14-19(18)23-16(2)25)22(27)10-6-9-20(26)17-7-4-3-5-8-17/h3-5,7-8,11-12,18-19H,6,9-10,13-14H2,1-2H3,(H,23,25)/t18-,19-/m1/s1
• InChIKey: VNDAKZNSUNIHFP-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9744215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.388906
• LogD (pH = 7.4): 1.3889061
• Log P: 1.3889061
• 摩尔折射率: 105.3761 cm^3
• 极化性: 40.562378 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.0
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7