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

• ChemBase编号: 446799
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)O)cc(nc1SC)N
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1cc(N)nc(n1)SC
• InChI: InChI=1S/C16H27N5O2S/c1-24-16-18-14(17)6-15(19-16)21-8-11(12(9-21)10-22)7-20-4-2-13(23)3-5-20/h6,11-13,22-23H,2-5,7-10H2,1H3,(H2,17,18,19)/t11-,12-/m1/s1
• InChIKey: MIZVAXYDQKOYAP-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981197
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.5353565
• LogD (pH = 7.4): -1.579315
• Log P: 0.19707705
• 摩尔折射率: 100.7783 cm^3
• 极化性: 37.31705 Å^3
• 极化表面积: 98.74 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: 3
• Log P: -0.19
• LOG S: -0.61
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5