1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 719744
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: N1(C(=O)CSc2nc3c([nH]2)ccc(c3)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CSc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C19H28N4O3S/c1-13-3-4-16-17(7-13)21-19(20-16)27-12-18(26)23-9-14(15(10-23)11-25)8-22(2)5-6-24/h3-4,7,14-15,24-25H,5-6,8-12H2,1-2H3,(H,20,21)/t14-,15-/m1/s1
• InChIKey: NSOYNMMEIDFHKE-HUUCEWRRSA-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]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethanone
• 别名: 2-[[((3R*,4R*)-4-(hydroxymethyl)-1-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}pyrrolidin-3-yl)methyl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 10.672542
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9943237
• LogD (pH = 7.4): -1.3491884
• Log P: 0.14131199
• 摩尔折射率: 108.2528 cm^3
• 极化性: 42.97582 Å^3
• 极化表面积: 92.69 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: 3
• Log P: 1.16
• LOG S: -3.05
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 8