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

• ChemBase编号: 474837
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)C)Cc1cc(OCc2ccccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C23H30N2O2/c1-24-13-20-8-10-21(24)16-25(15-20)14-19-9-11-22(26-2)23(12-19)27-17-18-6-4-3-5-7-18/h3-7,9,11-12,20-21H,8,10,13-17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: JOJMLBDPTRZHQL-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17996438
• LogD (pH = 7.4): 1.7369494
• Log P: 3.740979
• 摩尔折射率: 110.0112 cm^3
• 极化性: 43.14929 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.84
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6