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

• ChemBase编号: 412551
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)Cc2cnccc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1cccnc1)CC
• InChI: InChI=1S/C17H27N3O3/c1-2-19(6-7-21)10-15-11-20(12-16(15)13-22)17(23)8-14-4-3-5-18-9-14/h3-5,9,15-16,21-22H,2,6-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: GPIQKJSOALGWNI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 2-(ethyl{[(3R*,4R*)-4-(hydroxymethyl)-1-(pyridin-3-ylacetyl)pyrrolidin-3-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.195421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6428556
• LogD (pH = 7.4): -3.1183608
• Log P: -1.245317
• 摩尔折射率: 89.736 cm^3
• 极化性: 34.77947 Å^3
• 极化表面积: 76.9 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: -0.95
• LOG S: -0.74
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8