[(3R,4R)-1-(1-phenylcyclopentanecarbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 348734
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(C(=O)C2(c3ccccc3)CCCC2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C23H34N2O2/c26-18-20-17-25(16-19(20)15-24-13-7-2-8-14-24)22(27)23(11-5-6-12-23)21-9-3-1-4-10-21/h1,3-4,9-10,19-20,26H,2,5-8,11-18H2/t19-,20-/m1/s1
• InChIKey: SWGRVSKXBKHQCX-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-phenylcyclopentanecarbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-phenylcyclopentanecarbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(1-phenylcyclopentyl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65238595
• LogD (pH = 7.4): 0.76151526
• Log P: 2.6804276
• 摩尔折射率: 109.4693 cm^3
• 极化性: 42.806263 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.06
• LOG S: -4.51
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5