[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(5-methylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 746415
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CC)C)cc(sc1)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1csc(c1)C)C
• InChI: InChI=1S/C15H24N2O2S/c1-4-16(3)6-13-7-17(8-14(13)9-18)15(19)12-5-11(2)20-10-12/h5,10,13-14,18H,4,6-9H2,1-3H3/t13-,14-/m1/s1
• InChIKey: MGUCIIXTFQVHQA-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(5-methylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(5-methylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(5-methyl-3-thienyl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2711394
• LogD (pH = 7.4): -0.9699269
• Log P: 1.1085948
• 摩尔折射率: 83.7113 cm^3
• 极化性: 31.58942 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.79
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5