methyl 5-({2-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]acetamido}methyl)furan-2-carboxylate

• ChemBase编号: 387377
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: c1(oc(cc1)CNC(=O)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C18H27N3O5/c1-11(2)14-8-21(9-15(14)20-12(3)22)10-17(23)19-7-13-5-6-16(26-13)18(24)25-4/h5-6,11,14-15H,7-10H2,1-4H3,(H,19,23)(H,20,22)/t14-,15+/m0/s1
• InChIKey: JWJYGMJISYBSQB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({2-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]acetamido}methyl)furan-2-carboxylate
• IUPAC传统名: methyl 5-({2-[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]acetamido}methyl)furan-2-carboxylate
• 别名: methyl 5-[({[(3S*,4R*)-3-(acetylamino)-4-isopropyl-1-pyrrolidinyl]acetyl}amino)methyl]-2-furoate

理论计算性质

JChem

• Acid pKa: 13.138185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6266452
• LogD (pH = 7.4): -0.20070495
• Log P: -0.025939945
• 摩尔折射率: 95.2241 cm^3
• 极化性: 37.009354 Å^3
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.18
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 8