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

• ChemBase编号: 658755
• 分子式: C19H34N4OS
• 平均质量: 366.56446
• 单一同位素质量: 366.24533273
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1scc(c1)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C19H34N4OS/c1-20(2)9-16-8-19(25-15-16)13-23-11-17(18(12-23)14-24)10-22-6-4-21(3)5-7-22/h8,15,17-18,24H,4-7,9-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: KQLNWSRWHDNNKY-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.5524287
• LogD (pH = 7.4): -2.687741
• Log P: 0.6702862
• 摩尔折射率: 107.9542 cm^3
• 极化性: 41.866444 Å^3
• 极化表面积: 33.19 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -0.42
• 极化表面积: 33.19 Å^2
• 可自由旋转的化学键: 7