methyl (1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase编号: 652528
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)OC)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: COC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c1-22-18(21)20-13-16-9-10-17(20)14-19(12-16)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3/t16-,17+/m0/s1
• InChIKey: IFMKWVPDLYYLSA-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.33715832
• LogD (pH = 7.4): 1.2063522
• Log P: 2.9112637
• 摩尔折射率: 87.723 cm^3
• 极化性: 34.3204 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5