[(3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 375410
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)CO)cc(nc1SC)N
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1cc(N)nc(n1)SC
• InChI: InChI=1S/C17H29N5O2S/c1-25-17-19-15(18)6-16(20-17)22-8-13(14(9-22)11-24)7-21-4-2-12(10-23)3-5-21/h6,12-14,23-24H,2-5,7-11H2,1H3,(H2,18,19,20)/t13-,14-/m1/s1
• InChIKey: SMWDWDBGSISITH-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[6-amino-2-(methylthio)pyrimidin-4-yl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.140553
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.224104
• LogD (pH = 7.4): -1.3766286
• Log P: 0.65767777
• 摩尔折射率: 105.5963 cm^3
• 极化性: 39.153397 Å^3
• 极化表面积: 98.74 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: 5
• 质子供体: 3
• Log P: 0.48
• LOG S: -1.28
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6