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

• ChemBase编号: 438054
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(c2c(C(=O)N3CCCCC3)cccn2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncccc1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H32N4O3/c1-22(10-11-25)12-16-13-24(14-17(16)15-26)19-18(6-5-7-21-19)20(27)23-8-3-2-4-9-23/h5-7,16-17,25-26H,2-4,8-15H2,1H3/t16-,17-/m1/s1
• InChIKey: SFGVKKGBVSQFFS-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195683
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4174328
• LogD (pH = 7.4): -1.7328762
• Log P: -0.029422803
• 摩尔折射率: 107.8201 cm^3
• 极化性: 40.50905 Å^3
• 极化表面积: 80.14 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: -1.23
• LOG S: -2.2
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 7