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

• ChemBase编号: 358669
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)Cc1ccc(cc1)CO)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1ccc(cc1)CO)O
• InChI: InChI=1S/C18H25NO4/c1-23-16-11-15(21)18(16)6-8-19(9-7-18)17(22)10-13-2-4-14(12-20)5-3-13/h2-5,15-16,20-21H,6-12H2,1H3/t15-,16+/m1/s1
• InChIKey: SDNZPPLPXDQEFI-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-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (1R*,3S*)-7-{[4-(hydroxymethyl)phenyl]acetyl}-3-methoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.513771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.011039292
• LogD (pH = 7.4): 0.011039296
• Log P: 0.01103933
• 摩尔折射率: 87.5002 cm^3
• 极化性: 34.113934 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -1.55
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4