(3R,4R)-3-cyclopropyl-1-[5-(3-methoxyphenyl)furan-2-carbonyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 752834
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: N1(C(=O)c2oc(cc2)c2cc(OC)ccc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C20H23NO4/c1-13-11-21(12-20(13,23)15-6-7-15)19(22)18-9-8-17(25-18)14-4-3-5-16(10-14)24-2/h3-5,8-10,13,15,23H,6-7,11-12H2,1-2H3/t13-,20+/m1/s1
• InChIKey: LSNMPJFAXPDYLA-XCLFUZPHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-[5-(3-methoxyphenyl)furan-2-carbonyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-[5-(3-methoxyphenyl)furan-2-carbonyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-[5-(3-methoxyphenyl)-2-furoyl]-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Log P: 2.1828096
• 摩尔折射率: 93.9045 cm^3
• 极化性: 37.39502 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.933703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1828096
• LogD (pH = 7.4): 2.1828094

Provided by Chembridge

• Log P: 2.35
• LOG S: -3.7
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1