(1R,3S)-7-[2-hydroxy-3,5-bis(propan-2-yl)benzoyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 480343
• 分子式: C22H33NO4
• 平均质量: 375.50172
• 单一同位素质量: 375.24095854
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OC)O)CC2)c(c(cc(c1)C(C)C)C(C)C)O
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cc(cc(c1O)C(C)C)C(C)C)O
• InChI: InChI=1S/C22H33NO4/c1-13(2)15-10-16(14(3)4)20(25)17(11-15)21(26)23-8-6-22(7-9-23)18(24)12-19(22)27-5/h10-11,13-14,18-19,24-25H,6-9,12H2,1-5H3/t18-,19+/m1/s1
• InChIKey: VLBKYBHQYVXECO-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-[2-hydroxy-3,5-bis(propan-2-yl)benzoyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-(2-hydroxy-3,5-diisopropylbenzoyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-(2-hydroxy-3,5-diisopropylbenzoyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 8.961656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6345277
• LogD (pH = 7.4): 3.6229997
• Log P: 3.6346767
• 摩尔折射率: 106.9954 cm^3
• 极化性: 41.091896 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: 2.89
• LOG S: -3.83
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4