[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 447949
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)[nH]c2c(c1)scc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C18H26N4O2S/c1-20-3-5-21(6-4-20)9-13-10-22(11-14(13)12-23)18(24)16-8-17-15(19-16)2-7-25-17/h2,7-8,13-14,19,23H,3-6,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: LVYYPMDNIFMXSG-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 9.834463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8232555
• LogD (pH = 7.4): -1.0776939
• Log P: -0.10145242
• 摩尔折射率: 100.7046 cm^3
• 极化性: 39.48874 Å^3
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.48
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 4