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

• ChemBase编号: 338151
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)c2cc(c3ccccc3)ccc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c26-17-22-16-25(15-21(22)14-24-11-4-5-12-24)23(27)20-10-6-9-19(13-20)18-7-2-1-3-8-18/h1-3,6-10,13,21-22,26H,4-5,11-12,14-17H2/t21-,22-/m1/s1
• InChIKey: TXJIAXDRYZXVSU-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-phenylbenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-phenylbenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(biphenyl-3-ylcarbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.98392904
• LogD (pH = 7.4): 0.36390364
• Log P: 2.378507
• 摩尔折射率: 109.4778 cm^3
• 极化性: 43.249615 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: 1.85
• LOG S: -3.44
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5