2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one

• ChemBase编号: 618123
• 分子式: C20H24ClNO4
• 平均质量: 377.86186
• 单一同位素质量: 377.13938593
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)Cc1c3c(oc1)cc(c(c3)Cl)C)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1coc2c1cc(Cl)c(c2)C)O
• InChI: InChI=1S/C20H24ClNO4/c1-12-7-16-14(9-15(12)21)13(11-26-16)8-19(24)22-5-3-20(4-6-22)17(23)10-18(20)25-2/h7,9,11,17-18,23H,3-6,8,10H2,1-2H3/t17-,18+/m1/s1
• InChIKey: LBFZOTWKFHEOHX-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethanone
• 别名: (1R*,3S*)-7-[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-3-methoxy-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): 2.0549786
• LogD (pH = 7.4): 2.0549786
• Log P: 2.0549786
• 摩尔折射率: 99.3714 cm^3
• 极化性: 39.663776 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.28
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 3