(3R,4R)-3-cyclopropyl-1-[4-(hydroxymethyl)benzoyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 596870
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: N1(C(=O)c2ccc(cc2)CO)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C16H21NO3/c1-11-8-17(10-16(11,20)14-6-7-14)15(19)13-4-2-12(9-18)3-5-13/h2-5,11,14,18,20H,6-10H2,1H3/t11-,16+/m1/s1
• InChIKey: QNHFSKKWXXNUDC-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-[4-(hydroxymethyl)benzoyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-[4-(hydroxymethyl)benzoyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-[4-(hydroxymethyl)benzoyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.888369
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.94565773
• LogD (pH = 7.4): 0.94565773
• Log P: 0.94565785
• 摩尔折射率: 76.8526 cm^3
• 极化性: 29.516165 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.48
• LOG S: -0.8
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3