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

• ChemBase编号: 833020
• 分子式: C17H31N3OS
• 平均质量: 325.51254
• 单一同位素质量: 325.21878363
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)Cc1scc(c1)CN(C)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1scc(c1)CN(C)C)C
• InChI: InChI=1S/C17H31N3OS/c1-5-19(4)8-15-9-20(10-16(15)12-21)11-17-6-14(13-22-17)7-18(2)3/h6,13,15-16,21H,5,7-12H2,1-4H3/t15-,16-/m1/s1
• InChIKey: YEQYJDMCLXPSQX-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.572927
• LogD (pH = 7.4): -2.4763925
• Log P: 1.1799746
• 摩尔折射率: 96.6527 cm^3
• 极化性: 37.38534 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.29
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8