[(3R,4R)-1-[2-(methylsulfanyl)pyrimidin-4-yl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 757793
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCCCC2)ccnc1SC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1ccnc(n1)SC
• InChI: InChI=1S/C16H26N4OS/c1-22-16-17-6-5-15(18-16)20-10-13(14(11-20)12-21)9-19-7-3-2-4-8-19/h5-6,13-14,21H,2-4,7-12H2,1H3/t13-,14-/m1/s1
• InChIKey: ZGYCBQDDKXUACM-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-(methylsulfanyl)pyrimidin-4-yl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(methylsulfanyl)pyrimidin-4-yl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[2-(methylthio)pyrimidin-4-yl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.638281
• LogD (pH = 7.4): 0.032258425
• Log P: 1.963852
• 摩尔折射率: 94.1821 cm^3
• 极化性: 35.537666 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.89
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5