methyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase编号: 431575
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)OC
• InChI: InChI=1S/C17H24N2O3/c1-21-16-7-4-13(5-8-16)9-18-10-14-3-6-15(12-18)19(11-14)17(20)22-2/h4-5,7-8,14-15H,3,6,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: XUUWVMVUHOMKSC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: methyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: methyl (1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6430906
• LogD (pH = 7.4): 1.1308045
• Log P: 2.0203626
• 摩尔折射率: 84.8302 cm^3
• 极化性: 33.229656 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 1.92
• LOG S: -2.05
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4