(1S,5R)-6-benzyl-3-[2-(3-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 363242
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCOc1cc(OC)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)OCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-26-22-8-5-9-23(14-22)27-13-12-24-15-20-10-11-21(18-24)25(17-20)16-19-6-3-2-4-7-19/h2-9,14,20-21H,10-13,15-18H2,1H3/t20-,21+/m0/s1
• InChIKey: CVDAOQWCIZDUSZ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(3-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(3-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[2-(3-methoxyphenoxy)ethyl]-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): 0.486587
• LogD (pH = 7.4): 2.0379043
• Log P: 3.8182266
• 摩尔折射率: 109.4876 cm^3
• 极化性: 43.15482 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.02
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7