[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 817604
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C16H26N2O3S/c1-12-4-5-15(22-12)16(20)18-9-13(14(10-18)11-19)8-17(2)6-7-21-3/h4-5,13-14,19H,6-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: HJFGQPNDYUOSOM-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(5-methyl-2-thienyl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.330975
• LogD (pH = 7.4): -0.70945233
• Log P: 0.83725077
• 摩尔折射率: 89.7903 cm^3
• 极化性: 34.14734 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.34
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7