(1R,3S)-3-(2-hydroxyethoxy)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 773127
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(nc(cc(n1)C)NC)N1CCC2([C@@H](C[C@@H]2OCCO)O)CC1
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)c1nc(C)cc(n1)NC)O
• InChI: InChI=1S/C16H26N4O3/c1-11-9-14(17-2)19-15(18-11)20-5-3-16(4-6-20)12(22)10-13(16)23-8-7-21/h9,12-13,21-22H,3-8,10H2,1-2H3,(H,17,18,19)/t12-,13+/m1/s1
• InChIKey: NXWYLNMOCSQWRQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(2-hydroxyethoxy)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-(2-hydroxyethoxy)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[4-methyl-6-(methylamino)-2-pyrimidinyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.546913
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9104388
• LogD (pH = 7.4): -0.65806377
• Log P: -0.12794538
• 摩尔折射率: 90.1911 cm^3
• 极化性: 33.355545 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.46
• LOG S: -2.8
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5