1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one

• ChemBase编号: 717025
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)CCc1oc(cc1)c1ccc(cc1)C)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1ccc(o1)c1ccc(cc1)C)O
• InChI: InChI=1S/C23H29NO4/c1-16-3-5-17(6-4-16)19-9-7-18(28-19)8-10-22(26)24-13-11-23(12-14-24)20(25)15-21(23)27-2/h3-7,9,20-21,25H,8,10-15H2,1-2H3/t20-,21+/m1/s1
• InChIKey: QNWWYCYSVSRWNG-RTWAWAEBSA-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]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• IUPAC传统名: 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• 别名: (1R*,3S*)-3-methoxy-7-{3-[5-(4-methylphenyl)-2-furyl]propanoyl}-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2079446
• LogD (pH = 7.4): 2.2079449
• Log P: 2.2079449
• 摩尔折射率: 107.8851 cm^3
• 极化性: 43.06577 Å^3
• 极化表面积: 62.91 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.77
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5