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

• ChemBase编号: 502878
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1c(nc(cc1N1C[C@]([C@@H](C1)C)(C1CCC1)O)C)N1CCOCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCOCC1)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-13-11-22(12-18(13,23)15-4-3-5-15)16-10-14(2)19-17(20-16)21-6-8-24-9-7-21/h10,13,15,23H,3-9,11-12H2,1-2H3/t13-,18+/m1/s1
• InChIKey: JIJGJFDNPSXYQI-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[6-methyl-2-(4-morpholinyl)-4-pyrimidinyl]-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): 0.6340286
• LogD (pH = 7.4): 1.948048
• Log P: 2.3382745
• 摩尔折射率: 95.2129 cm^3
• 极化性: 35.657177 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 2.21
• LOG S: -3.51
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3