(3R,4R)-1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 493119
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: n1c(nc(cc1N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C21H34N4O2/c1-3-18-14-19(23-20(22-18)24-9-4-5-10-24)25-11-8-21(26,16(2)15-25)17-6-12-27-13-7-17/h14,16-17,26H,3-13,15H2,1-2H3/t16-,21+/m1/s1
• InChIKey: ORIHDBZBADHDKK-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271529
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2587103
• LogD (pH = 7.4): 2.5842338
• Log P: 2.919709
• 摩尔折射率: 109.9222 cm^3
• 极化性: 41.171394 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.89
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4