1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-(3-methoxyphenoxy)ethan-1-one

• ChemBase编号: 685827
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)COc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OC
• InChI: InChI=1S/C18H25NO5/c1-22-13-4-3-5-14(10-13)24-12-17(21)19-8-6-18(7-9-19)15(20)11-16(18)23-2/h3-5,10,15-16,20H,6-9,11-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: PWPCTGHGMJVYNL-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.676421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30328158
• LogD (pH = 7.4): 0.30328158
• Log P: 0.30328158
• 摩尔折射率: 88.3877 cm^3
• 极化性: 34.878185 Å^3
• 极化表面积: 68.23 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: 1
• Log P: 0.64
• LOG S: -2.19
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5