1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 764278
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)CN1CCN(c3cc(ccc3)C)CC1)CC2
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C21H31N3O3/c1-16-3-2-4-17(13-16)23-11-9-22(10-12-23)15-20(27)24-7-5-21(6-8-24)18(25)14-19(21)26/h2-4,13,18-19,25-26H,5-12,14-15H2,1H3/t18-,19+
• InChIKey: XFPVDXNOYCUFKD-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
• 别名: (1R*,3S*)-7-{[4-(3-methylphenyl)piperazin-1-yl]acetyl}-7-azaspiro[3.5]nonane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.381698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8058791
• LogD (pH = 7.4): 0.36044583
• Log P: 0.44408244
• 摩尔折射率: 106.23 cm^3
• 极化性: 40.807556 Å^3
• 极化表面积: 67.25 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: 1.41
• LOG S: -3.13
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 3