(3S,4S)-1-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 478872
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(N2C[C@@H]([C@H](C2)O)OC(C)C)CC1
• Canonical SMILES: CCCc1nc(C)cc(n1)N1CCC(CC1)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C20H34N4O2/c1-5-6-19-21-15(4)11-20(22-19)23-9-7-16(8-10-23)24-12-17(25)18(13-24)26-14(2)3/h11,14,16-18,25H,5-10,12-13H2,1-4H3/t17-,18-/m0/s1
• InChIKey: XQYBGBXKPHURNO-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.790362
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8434407
• LogD (pH = 7.4): 1.0606891
• Log P: 2.584765
• 摩尔折射率: 105.2339 cm^3
• 极化性: 40.36574 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 1.94
• LOG S: -2.49
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6