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

• ChemBase编号: 330575
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2cc(c3ccccc3)ccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c26-17-22-16-25(15-21(22)14-24-9-11-28-12-10-24)23(27)20-8-4-7-19(13-20)18-5-2-1-3-6-18/h1-8,13,21-22,26H,9-12,14-17H2/t21-,22-/m1/s1
• InChIKey: QLMOWTLADKYVRU-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12359049
• LogD (pH = 7.4): 1.5689164
• Log P: 1.754209
• 摩尔折射率: 111.0113 cm^3
• 极化性: 43.915016 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.62
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5