(1S,5R)-6-(2-ethoxyethyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 779906
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOCC)Cc1ccc(cc1)OC
• Canonical SMILES: CCOCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H30N2O2/c1-3-23-11-10-21-14-17-4-7-18(21)15-20(13-17)12-16-5-8-19(22-2)9-6-16/h5-6,8-9,17-18H,3-4,7,10-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: BUIBEARVQFSWHM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-ethoxyethyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethoxyethyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-ethoxyethyl)-3-(4-methoxybenzyl)-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): -1.4611846
• LogD (pH = 7.4): 0.57548046
• Log P: 2.4840095
• 摩尔折射率: 94.7275 cm^3
• 极化性: 37.238964 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: 2.28
• LOG S: -2.46
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7