(3R,4R)-1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-cyclobutyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 381713
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nc(N2C[C@]([C@@H](C2)C)(C2CCC2)O)cc(n1)N)N1CCOCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCOCC1)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H27N5O2/c1-12-10-22(11-17(12,23)13-3-2-4-13)15-9-14(18)19-16(20-15)21-5-7-24-8-6-21/h9,12-13,23H,2-8,10-11H2,1H3,(H2,18,19,20)/t12-,17+/m1/s1
• InChIKey: HNCQTYPWJLMKKV-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-cyclobutyl-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-cyclobutyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[6-amino-2-(4-morpholinyl)-4-pyrimidinyl]-3-cyclobutyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.936862
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7998784
• LogD (pH = 7.4): 1.8916098
• Log P: 1.972436
• 摩尔折射率: 95.6353 cm^3
• 极化性: 35.045246 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.19
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3