[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 663744
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: N1(C(=O)c2c(nccc2)SC)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cccnc1SC
• InChI: InChI=1S/C18H28N4O2S/c1-20-6-8-21(9-7-20)10-14-11-22(12-15(14)13-23)18(24)16-4-3-5-19-17(16)25-2/h3-5,14-15,23H,6-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: HOYMCQGXSLFUGE-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[2-(methylthio)pyridin-3-yl]carbonyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6845734
• LogD (pH = 7.4): -0.92900634
• Log P: 0.17760594
• 摩尔折射率: 103.7662 cm^3
• 极化性: 39.645294 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: -2.09
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5