[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 514639
• 分子式: C22H31N3OS
• 平均质量: 385.56604
• 单一同位素质量: 385.21878363
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C22H31N3OS/c1-23-9-11-24(12-10-23)13-19-14-25(15-20(19)17-26)16-21-7-8-22(27-21)18-5-3-2-4-6-18/h2-8,19-20,26H,9-17H2,1H3/t19-,20-/m1/s1
• InChIKey: PCHWQNCEARXFDT-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(5-phenyl-2-thienyl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5747147
• LogD (pH = 7.4): -0.6940183
• Log P: 2.3728209
• 摩尔折射率: 114.3318 cm^3
• 极化性: 45.81246 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.39
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6