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

• ChemBase编号: 413084
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: N1(c2nc(nc(c2)N2CCOCC2)N)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C16H27N5O2/c1-11(2)16(22)10-21(9-12(16)3)14-8-13(18-15(17)19-14)20-4-6-23-7-5-20/h8,11-12,22H,4-7,9-10H2,1-3H3,(H2,17,18,19)/t12-,16-/m1/s1
• InChIKey: UVBRUTSBVBGQNU-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.953943
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.75587106
• LogD (pH = 7.4): 1.896099
• Log P: 1.9915931
• 摩尔折射率: 92.8365 cm^3
• 极化性: 33.929394 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: 0.99
• LOG S: -2.39
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3