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

• ChemBase编号: 830663
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(nc(cc1N1C[C@@]([C@@H](C1)C)(O)C)C)N1CCOCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCOCC1)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C15H24N4O2/c1-11-9-19(10-15(11,3)20)13-8-12(2)16-14(17-13)18-4-6-21-7-5-18/h8,11,20H,4-7,9-10H2,1-3H3/t11-,15+/m1/s1
• InChIKey: JMJVJSQEXPUIFU-ABAIWWIYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.371832
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23439412
• LogD (pH = 7.4): 1.0795906
• Log P: 1.4699365
• 摩尔折射率: 83.4185 cm^3
• 极化性: 30.869495 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.43
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2