(3S,4S)-1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 830759
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: n1c(N2C[C@@H]([C@H](C2)O)OC(C)C)cc(nc1N)N1CCOCC1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nc(N)nc(c1)N1CCOCC1)C
• InChI: InChI=1S/C15H25N5O3/c1-10(2)23-12-9-20(8-11(12)21)14-7-13(17-15(16)18-14)19-3-5-22-6-4-19/h7,10-12,21H,3-6,8-9H2,1-2H3,(H2,16,17,18)/t11-,12-/m0/s1
• InChIKey: NVLLFUXNDUMWEU-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-isopropoxypyrrolidin-3-ol

理论计算性质

JChem

• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.773106
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.14952916
• LogD (pH = 7.4): 0.9788199
• Log P: 1.0704125
• 摩尔折射率: 89.802 cm^3
• 极化性: 32.822205 Å^3

Provided by Chembridge

• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.61