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

• ChemBase编号: 667876
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C(=O)Cc1ccc(N(C)C)cc1)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)Cc1ccc(cc1)N(C)C)O
• InChI: InChI=1S/C18H26N2O3/c1-19(2)14-5-3-13(4-6-14)11-17(23)20-9-7-18(8-10-20)15(21)12-16(18)22/h3-6,15-16,21-22H,7-12H2,1-2H3/t15-,16+
• InChIKey: QHTWEWBOCANCSF-IYBDPMFKSA-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-(dimethylamino)phenyl]ethan-1-one
• IUPAC传统名: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[4-(dimethylamino)phenyl]ethanone
• 别名: (1R*,3S*)-7-{[4-(dimethylamino)phenyl]acetyl}-7-azaspiro[3.5]nonane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.381698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14899617
• LogD (pH = 7.4): 0.24198209
• Log P: 0.24330646
• 摩尔折射率: 90.3617 cm^3
• 极化性: 34.559437 Å^3
• 极化表面积: 64.01 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: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.23
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3