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

• ChemBase编号: 774093
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: N1(C(=O)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O2/c1-21-16(20)19-10-13-4-7-15(19)11-18(9-13)8-12-2-5-14(17)6-3-12/h2-3,5-6,13,15H,4,7-11H2,1H3/t13-,15+/m0/s1
• InChIKey: SXTIHIYTFVJHGO-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: methyl (1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: methyl (1S*,5R*)-3-(4-fluorobenzyl)-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): -0.043715805
• LogD (pH = 7.4): 1.7052698
• Log P: 2.3207357
• 摩尔折射率: 78.5834 cm^3
• 极化性: 30.385752 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.08
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3