2-methoxy-5-{[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenol

• ChemBase编号: 583896
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C24H32N2O2/c1-28-24-12-10-20(14-23(24)27)16-26-17-21-9-11-22(26)18-25(15-21)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,10,12,14,21-22,27H,5,8-9,11,13,15-18H2,1H3/t21-,22+/m0/s1
• InChIKey: QZGVFCWYKNKQDQ-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-5-{[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenol
• 别名: 2-methoxy-5-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.576227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7744797
• LogD (pH = 7.4): 1.7599077
• Log P: 3.6243837
• 摩尔折射率: 114.8849 cm^3
• 极化性: 44.84775 Å^3
• 极化表面积: 35.94 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: 3.56
• LOG S: -4.01
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7