[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 520245
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: N1(C(=O)c2c(ccs2)C)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CC)C)C(=O)c1sccc1C
• InChI: InChI=1S/C15H24N2O2S/c1-4-16(3)7-12-8-17(9-13(12)10-18)15(19)14-11(2)5-6-20-14/h5-6,12-13,18H,4,7-10H2,1-3H3/t12-,13-/m1/s1
• InChIKey: ROGSECNYLAWDDO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(3-methyl-2-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): -2.2711391
• LogD (pH = 7.4): -0.9699268
• Log P: 1.1085948
• 摩尔折射率: 83.4803 cm^3
• 极化性: 31.591173 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: 0.7
• LOG S: -1.96
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5