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

• ChemBase编号: 527863
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(c2c(C(=O)N3CCCC3)cccn2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncccc1C(=O)N1CCCC1)CC
• InChI: InChI=1S/C20H32N4O3/c1-2-22(10-11-25)12-16-13-24(14-17(16)15-26)19-18(6-5-7-21-19)20(27)23-8-3-4-9-23/h5-7,16-17,25-26H,2-4,8-15H2,1H3/t16-,17-/m1/s1
• InChIKey: SFQITZAPPJLIQZ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.19546
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.607051
• LogD (pH = 7.4): -2.087463
• Log P: -0.117183514
• 摩尔折射率: 107.9677 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.27
• LOG S: -2.17
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 8