N-benzyl-2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]acetamide

• ChemBase编号: 677505
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: [C@]1([C@@H](CN(C1)CC(=O)NCc1ccccc1)C)(C1CCC1)O
• Canonical SMILES: O=C(CN1C[C@H]([C@](C1)(O)C1CCC1)C)NCc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c1-14-11-20(13-18(14,22)16-8-5-9-16)12-17(21)19-10-15-6-3-2-4-7-15/h2-4,6-7,14,16,22H,5,8-13H2,1H3,(H,19,21)/t14-,18+/m1/s1
• InChIKey: IUQSFBHTHQXRRK-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]acetamide
• IUPAC传统名: N-benzyl-2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]acetamide
• 别名: N-benzyl-2-[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.943668
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.99236476
• LogD (pH = 7.4): 0.78083897
• Log P: 1.6956974
• 摩尔折射率: 87.1121 cm^3
• 极化性: 34.321236 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.41
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5