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

• ChemBase编号: 352767
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1c(nc(cc1N1C[C@]([C@@H](C1)C)(C1CCC1)O)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-3-16-11-17(21-18(20-16)22-7-9-25-10-8-22)23-12-14(2)19(24,13-23)15-5-4-6-15/h11,14-15,24H,3-10,12-13H2,1-2H3/t14-,19+/m1/s1
• InChIKey: KYTUSGDGSPVDMR-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.936863
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4130511
• LogD (pH = 7.4): 2.74031
• Log P: 3.0388103
• 摩尔折射率: 99.8398 cm^3
• 极化性: 37.49411 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: 2.74
• LOG S: -4.07
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4