1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 531612
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H30N2O2/c1-16-13-23(15-21(16,25)19-7-8-19)20(24)14-22-11-9-18(10-12-22)17-5-3-2-4-6-17/h2-6,16,18-19,25H,7-15H2,1H3/t16-,21+/m1/s1
• InChIKey: RGFMBUYRHDBCCF-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[(4-phenylpiperidin-1-yl)acetyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.934373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14414747
• LogD (pH = 7.4): 1.5564557
• Log P: 2.0215209
• 摩尔折射率: 99.5808 cm^3
• 极化性: 39.043987 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.69
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4