(3R,4R)-3-cyclobutyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-methylpyrrolidin-3-ol

• ChemBase编号: 715833
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: [C@]1([C@@H](CN(C1)Cc1cc(OCCO)ccc1)C)(C1CCC1)O
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C18H27NO3/c1-14-11-19(13-18(14,21)16-5-3-6-16)12-15-4-2-7-17(10-15)22-9-8-20/h2,4,7,10,14,16,20-21H,3,5-6,8-9,11-13H2,1H3/t14-,18+/m1/s1
• InChIKey: CBPGFUVUNXDZNE-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-[3-(2-hydroxyethoxy)benzyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.92405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3882238
• LogD (pH = 7.4): 0.007959804
• Log P: 1.9532074
• 摩尔折射率: 87.0641 cm^3
• 极化性: 34.405804 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -1.87
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6