1-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 653593
• 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@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H30N2O2/c24-16-21-10-4-7-19(21)13-23(15-21)20(25)14-22-11-8-18(9-12-22)17-5-2-1-3-6-17/h1-3,5-6,18-19,24H,4,7-16H2/t19-,21+/m1/s1
• InChIKey: ZCNVJJDQWACHRH-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: [(3aS*,6aS*)-2-[(4-phenyl-1-piperidinyl)acetyl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.05978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46841618
• LogD (pH = 7.4): 1.2587684
• Log P: 1.7935671
• 摩尔折射率: 99.9297 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: 2.25
• LOG S: -3.62
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4