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

• ChemBase编号: 430758
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccccc1N1CCOCC1)CC
• InChI: InChI=1S/C21H33N3O4/c1-2-22(7-10-25)13-17-14-24(15-18(17)16-26)21(27)19-5-3-4-6-20(19)23-8-11-28-12-9-23/h3-6,17-18,25-26H,2,7-16H2,1H3/t17-,18-/m1/s1
• InChIKey: NYZFDKAUVZJWPB-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4347687
• LogD (pH = 7.4): -1.9901559
• Log P: -0.11826654
• 摩尔折射率: 111.3446 cm^3
• 极化性: 42.098343 Å^3
• 极化表面积: 76.48 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: -1.51
• LOG S: -2.08
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 8