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

• ChemBase编号: 382530
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)CCc2ccncc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C17H27N3O3/c1-19(8-9-21)10-15-11-20(12-16(15)13-22)17(23)3-2-14-4-6-18-7-5-14/h4-7,15-16,21-22H,2-3,8-13H2,1H3/t15-,16-/m1/s1
• InChIKey: RINUADMDYDOLGB-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4736805
• LogD (pH = 7.4): -2.7641842
• Log P: -1.1575563
• 摩尔折射率: 89.5884 cm^3
• 极化性: 34.78043 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: -0.97
• LOG S: -0.73
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8