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

• ChemBase编号: 692522
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(nc(cc1N1C[C@]([C@@H](C1)C)(C(C)C)O)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C18H30N4O2/c1-5-15-10-16(20-17(19-15)21-6-8-24-9-7-21)22-11-14(4)18(23,12-22)13(2)3/h10,13-14,23H,5-9,11-12H2,1-4H3/t14-,18-/m1/s1
• InChIKey: XOEGRIGANIVVKC-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4322066
• LogD (pH = 7.4): 2.7594655
• Log P: 3.0579677
• 摩尔折射率: 97.041 cm^3
• 极化性: 36.37926 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: 2.69
• LOG S: -3.94
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4