[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3-phenylbenzoyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 743223
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)c2cc(c3ccccc3)ccc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(c1)c1ccccc1)C
• InChI: InChI=1S/C23H30N2O3/c1-24(11-12-28-2)14-21-15-25(16-22(21)17-26)23(27)20-10-6-9-19(13-20)18-7-4-3-5-8-18/h3-10,13,21-22,26H,11-12,14-17H2,1-2H3/t21-,22-/m1/s1
• InChIKey: VQXHXBOLGLCTGG-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3-phenylbenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3-phenylbenzoyl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(biphenyl-3-ylcarbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2424922
• LogD (pH = 7.4): 0.3790307
• Log P: 1.9257339
• 摩尔折射率: 112.9803 cm^3
• 极化性: 44.650497 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.58
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8