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

• ChemBase编号: 432483
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(N2CCC3([C@@H](C[C@@H]3OCCN(C)C)O)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCN(C)C
• InChI: InChI=1S/C17H28N4O3/c1-20(2)10-11-24-14-12-13(22)17(14)5-8-21(9-6-17)16-18-7-4-15(19-16)23-3/h4,7,13-14,22H,5-6,8-12H2,1-3H3/t13-,14+/m1/s1
• InChIKey: HKOMRSSOLGTVAM-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.681757
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3601265
• LogD (pH = 7.4): -0.6606627
• Log P: 0.8189816
• 摩尔折射率: 93.5958 cm^3
• 极化性: 35.701973 Å^3
• 极化表面积: 70.95 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: 1
• Log P: 0.99
• LOG S: -1.49
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 6