2-({[(3R,4R)-4-(hydroxymethyl)-1-(2-methyl-4-phenylpyridine-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 543769
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)c2c(c3ccccc3)ccnc2C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(C)nccc1c1ccccc1)C
• InChI: InChI=1S/C22H29N3O3/c1-16-21(20(8-9-23-16)17-6-4-3-5-7-17)22(28)25-13-18(19(14-25)15-27)12-24(2)10-11-26/h3-9,18-19,26-27H,10-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: ZFTOPRBJVUKISD-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(2-methyl-4-phenylpyridine-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(2-methyl-4-phenylpyridine-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1090357
• LogD (pH = 7.4): -1.4100947
• Log P: 0.19630522
• 摩尔折射率: 110.6637 cm^3
• 极化性: 43.59189 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.19
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7