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

• ChemBase编号: 572373
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C21H28N2O4/c1-5-26-20-9-7-16(10-21(20)25-4)11-23-12-17(18(13-23)22-15(3)24)19-8-6-14(2)27-19/h6-10,17-18H,5,11-13H2,1-4H3,(H,22,24)/t17-,18-/m1/s1
• InChIKey: NVZRLCRWTZFXHS-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49910405
• LogD (pH = 7.4): 1.2564166
• Log P: 1.9042798
• 摩尔折射率: 104.0811 cm^3
• 极化性: 40.327084 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.08
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7