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

• ChemBase编号: 657806
• 分子式: C19H33N5O3
• 平均质量: 379.49702
• 单一同位素质量: 379.25833994
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)CO)cc(nc1N)OC(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C19H33N5O3/c1-13(2)27-18-7-17(21-19(20)22-18)24-9-15(16(10-24)12-26)8-23-5-3-14(11-25)4-6-23/h7,13-16,25-26H,3-6,8-12H2,1-2H3,(H2,20,21,22)/t15-,16-/m1/s1
• InChIKey: ZUOCWQFXMSSORC-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.114281
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.7669828
• LogD (pH = 7.4): -1.1446692
• Log P: 0.64517236
• 摩尔折射率: 108.468 cm^3
• 极化性: 40.45049 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.86
• LOG S: -1.69
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 7