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

• ChemBase编号: 620114
• 分子式: C15H25N3O3S
• 平均质量: 327.4423
• 单一同位素质量: 327.16166268
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c(ccs1)N
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1sccc1N)C
• InChI: InChI=1S/C15H25N3O3S/c1-17(4-5-21-2)7-11-8-18(9-12(11)10-19)15(20)14-13(16)3-6-22-14/h3,6,11-12,19H,4-5,7-10,16H2,1-2H3/t11-,12-/m1/s1
• InChIKey: XBGTVNLNJQIBTO-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-aminothiophene-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-aminothiophene-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(3-amino-2-thienyl)carbonyl]-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.155762
• LogD (pH = 7.4): -1.534239
• Log P: 0.012464027
• 摩尔折射率: 89.4344 cm^3
• 极化性: 33.527187 Å^3
• 极化表面积: 79.03 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: 2
• Log P: -1.35
• LOG S: -1.74
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 7