(3S,4R)-4-(3-methoxyphenyl)-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 605779
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)cc(oc1C)C(C)C
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C21H25NO5/c1-12(2)19-9-16(13(3)27-19)20(23)22-10-17(18(11-22)21(24)25)14-6-5-7-15(8-14)26-4/h5-9,12,17-18H,10-11H2,1-4H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: YHYZUCNBZKONHS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(5-isopropyl-2-methylfuran-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(5-isopropyl-2-methyl-3-furoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2961874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5955429
• LogD (pH = 7.4): -0.14211026
• Log P: 2.8236566
• 摩尔折射率: 101.3949 cm^3
• 极化性: 38.380405 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.85
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 5