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

• ChemBase编号: 609348
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: [C@]1([C@@H](CN(C1)CCC(=O)N(Cc1ccccc1)C)C)(C1CCC1)O
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCN1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C20H30N2O2/c1-16-13-22(15-20(16,24)18-9-6-10-18)12-11-19(23)21(2)14-17-7-4-3-5-8-17/h3-5,7-8,16,18,24H,6,9-15H2,1-2H3/t16-,20+/m1/s1
• InChIKey: ZRBCQRVJMMTZCR-UZLBHIALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.955351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3021116
• LogD (pH = 7.4): -0.3800402
• Log P: 2.1563861
• 摩尔折射率: 96.7082 cm^3
• 极化性: 38.00755 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.66
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6