(3R,4R)-3-cyclobutyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 583524
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: C1(C(=O)N2C[C@]([C@@H](C2)C)(C2CCC2)O)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C20H27NO3/c1-14-12-21(13-20(14,23)16-4-3-5-16)18(22)19(10-11-19)15-6-8-17(24-2)9-7-15/h6-9,14,16,23H,3-5,10-13H2,1-2H3/t14-,20+/m1/s1
• InChIKey: DEXKFLIEZYMBCH-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.615345
• LogD (pH = 7.4): 2.615345
• Log P: 2.615345
• 摩尔折射率: 92.4256 cm^3
• 极化性: 36.42379 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.7
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4