N-[(3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 851453
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: N1(C(=O)c2oc(cc2)COC)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H24N2O5/c1-13(23)21-18-11-22(20(24)19-9-8-16(27-19)12-25-2)10-17(18)14-4-6-15(26-3)7-5-14/h4-9,17-18H,10-12H2,1-3H3,(H,21,23)/t17-,18+/m0/s1
• InChIKey: WYICKRRLUIKNIA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[5-(methoxymethyl)-2-furoyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.825684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5527836
• LogD (pH = 7.4): 0.55278367
• Log P: 0.55278367
• 摩尔折射率: 99.7001 cm^3
• 极化性: 38.090675 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.89
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6