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

• ChemBase编号: 469041
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(C(=O)c2sc3c(c2)cccc3)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc2c(s1)cccc2)C
• InChI: InChI=1S/C19H26N2O3S/c1-20(7-8-24-2)10-15-11-21(12-16(15)13-22)19(23)18-9-14-5-3-4-6-17(14)25-18/h3-6,9,15-16,22H,7-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: HQZGOMOXBSKMCQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-benzothiophene-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-benzothiophene-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(1-benzothien-2-ylcarbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}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): -1.8812531
• LogD (pH = 7.4): -0.2597303
• Log P: 1.2869729
• 摩尔折射率: 100.9683 cm^3
• 极化性: 39.86735 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: 0.66
• LOG S: -2.41
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7