(3R,4R)-1-(1-benzoylpiperidin-4-yl)-3-cyclobutyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 750341
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H30N2O2/c1-16-14-23(15-21(16,25)18-8-5-9-18)19-10-12-22(13-11-19)20(24)17-6-3-2-4-7-17/h2-4,6-7,16,18-19,25H,5,8-15H2,1H3/t16-,21+/m1/s1
• InChIKey: QQLZAGLMIFPWOU-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1-benzoylpiperidin-4-yl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(1-benzoylpiperidin-4-yl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(1-benzoyl-4-piperidinyl)-3-cyclobutyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.955103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2830642
• LogD (pH = 7.4): -0.44514507
• Log P: 2.1843824
• 摩尔折射率: 100.0888 cm^3
• 极化性: 38.901836 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.98
• LOG S: -3.39
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3