1-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(naphthalen-2-yl)ethan-1-one

• ChemBase编号: 782165
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(C(=O)Cc1cc3c(cc1)cccc3)CC2
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1ccc2c(c1)cccc2)O)C
• InChI: InChI=1S/C24H32N2O3/c1-25(2)13-14-29-22-17-21(27)24(22)9-11-26(12-10-24)23(28)16-18-7-8-19-5-3-4-6-20(19)15-18/h3-8,15,21-22,27H,9-14,16-17H2,1-2H3/t21-,22+/m1/s1
• InChIKey: DRNPBRGWWAESIT-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(naphthalen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(naphthalen-2-yl)ethanone
• 别名: (1R*,3S*)-3-[2-(dimethylamino)ethoxy]-7-(2-naphthylacetyl)-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• 极化性: 46.216965 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.681757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3425047
• LogD (pH = 7.4): 0.3075368
• Log P: 1.7865103
• 摩尔折射率: 115.1536 cm^3

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.59