(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-N-(3-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase编号: 557188
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(C(=O)Nc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCN(C)C
• InChI: InChI=1S/C20H31N3O4/c1-22(2)11-12-27-18-14-17(24)20(18)7-9-23(10-8-20)19(25)21-15-5-4-6-16(13-15)26-3/h4-6,13,17-18,24H,7-12,14H2,1-3H3,(H,21,25)/t17-,18+/m1/s1
• InChIKey: ZGIWECIYRZWVGA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-N-(3-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC传统名: (1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-N-(3-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxamide
• 别名: (1S*,3R*)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-N-(3-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.997249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4162931
• LogD (pH = 7.4): -0.76625246
• Log P: 0.7127215
• 摩尔折射率: 105.5765 cm^3
• 极化性: 40.51435 Å^3
• 极化表面积: 74.27 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: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.31
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6