1-(4-tert-butylphenyl)-4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]butan-1-one

• ChemBase编号: 739244
• 分子式: C23H35NO3
• 平均质量: 373.5289
• 单一同位素质量: 373.26169399
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(CC2)CCCC(=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)CCCC(=O)c1ccc(cc1)C(C)(C)C)O
• InChI: InChI=1S/C23H35NO3/c1-22(2,3)18-9-7-17(8-10-18)19(25)6-5-13-24-14-11-23(12-15-24)20(26)16-21(23)27-4/h7-10,20-21,26H,5-6,11-16H2,1-4H3/t20-,21+/m1/s1
• InChIKey: UVWOWZXRZOICNS-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]butan-1-one
• IUPAC传统名: 1-(4-tert-butylphenyl)-4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]butan-1-one
• 别名: 1-(4-tert-butylphenyl)-4-[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]butan-1-one

理论计算性质

JChem

• Acid pKa: 14.674505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13218845
• LogD (pH = 7.4): 1.8807337
• Log P: 3.0201075
• 摩尔折射率: 109.7132 cm^3
• 极化性: 42.991028 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.6
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7