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

• ChemBase编号: 377824
• 分子式: C15H23ClN2O3S
• 平均质量: 346.87272
• 单一同位素质量: 346.11179129
• SMILES: N1(C(=O)c2sc(cc2)Cl)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)Cl)C
• InChI: InChI=1S/C15H23ClN2O3S/c1-17(5-6-21-2)7-11-8-18(9-12(11)10-19)15(20)13-3-4-14(16)22-13/h3-4,11-12,19H,5-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: QSXXUGZLMOAHPU-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(5-chloro-2-thienyl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}-3-pyrrolidinyl)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): -2.2067952
• LogD (pH = 7.4): -0.5852725
• Log P: 0.9614306
• 摩尔折射率: 88.6987 cm^3
• 极化性: 34.36861 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: -0.27
• LOG S: -2.81
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7