(1S,5R)-N-(2-methoxyphenyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 792062
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(=O)Nc2c(OC)cccc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: COc1ccccc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c1-29-23-12-6-5-11-22(23)25-24(28)27-17-20-13-14-21(27)18-26(16-20)15-7-10-19-8-3-2-4-9-19/h2-6,8-9,11-12,20-21H,7,10,13-18H2,1H3,(H,25,28)/t20-,21+/m0/s1
• InChIKey: PHNKSUHILCWLQA-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2-methoxyphenyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(2-methoxyphenyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(2-methoxyphenyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.863213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.850642
• LogD (pH = 7.4): 2.4527209
• Log P: 4.0420003
• 摩尔折射率: 117.6944 cm^3
• 极化性: 45.0312 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.49
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6