(1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 677616
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: n1c(N2CCC3([C@@H](C[C@@H]3OCCN(C)C)O)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCN(C)C
• InChI: InChI=1S/C17H29N5O3/c1-21(2)8-9-25-13-10-12(23)17(13)4-6-22(7-5-17)14-11-15(24-3)20-16(18)19-14/h11-13,23H,4-10H2,1-3H3,(H2,18,19,20)/t12-,13+/m1/s1
• InChIKey: XZYOZEUYHFSUMK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.672651
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.8691149
• LogD (pH = 7.4): -1.0154073
• Log P: 0.5845132
• 摩尔折射率: 98.6097 cm^3
• 极化性: 36.851242 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.0
• LOG S: -0.76
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6