(1R,3S)-3-ethoxy-7-(4-methyl-2-phenylpyrimidine-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 603195
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OCC)O)CC2)c(nc(nc1)c1ccccc1)C
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cnc(nc1C)c1ccccc1)O
• InChI: InChI=1S/C22H27N3O3/c1-3-28-19-13-18(26)22(19)9-11-25(12-10-22)21(27)17-14-23-20(24-15(17)2)16-7-5-4-6-8-16/h4-8,14,18-19,26H,3,9-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: MTDBOMSBMNRBFZ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-ethoxy-7-(4-methyl-2-phenylpyrimidine-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-ethoxy-7-(4-methyl-2-phenylpyrimidine-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-ethoxy-7-[(4-methyl-2-phenylpyrimidin-5-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7343609
• LogD (pH = 7.4): 1.7343998
• Log P: 1.7344003
• 摩尔折射率: 118.0484 cm^3
• 极化性: 41.684605 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.09
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4