(1R,3S)-3-(2-hydroxyethoxy)-7-(2-methoxy-3-methylbenzoyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 475050
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OCCO)O)CC2)c(c(ccc1)C)OC
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cccc(c1OC)C)O
• InChI: InChI=1S/C19H27NO5/c1-13-4-3-5-14(17(13)24-2)18(23)20-8-6-19(7-9-20)15(22)12-16(19)25-11-10-21/h3-5,15-16,21-22H,6-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: WKMRYQPBXKKFBX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(2-hydroxyethoxy)-7-(2-methoxy-3-methylbenzoyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-(2-hydroxyethoxy)-7-(2-methoxy-3-methylbenzoyl)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-(2-hydroxyethoxy)-7-(2-methoxy-3-methylbenzoyl)-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.546913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46387172
• LogD (pH = 7.4): 0.4638718
• Log P: 0.46387184
• 摩尔折射率: 94.4296 cm^3
• 极化性: 36.373455 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -1.94
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5