[(3R,4R)-4-(morpholin-4-ylmethyl)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 679658
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2c(c3ccccc3)cccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c26-17-20-16-25(15-19(20)14-24-10-12-28-13-11-24)23(27)22-9-5-4-8-21(22)18-6-2-1-3-7-18/h1-9,19-20,26H,10-17H2/t19-,20-/m1/s1
• InChIKey: RMVHPKIDVVXXMQ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(biphenyl-2-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): 0.12863965
• LogD (pH = 7.4): 1.5707287
• Log P: 1.754209
• 摩尔折射率: 111.0113 cm^3
• 极化性: 43.918934 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: 0.46
• LOG S: -2.37
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5