(1S,5R)-3-[(2-ethylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 611738
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N1(Cc2c(CC)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1CC
• InChI: InChI=1S/C19H30N2O/c1-3-17-6-4-5-7-18(17)14-20-12-16-8-9-19(15-20)21(13-16)10-11-22-2/h4-7,16,19H,3,8-15H2,1-2H3/t16-,19+/m0/s1
• InChIKey: ASGQOIFGMMVSLQ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-ethylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(2-ethylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-ethylbenzyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14412925
• LogD (pH = 7.4): 1.3382617
• Log P: 3.242863
• 摩尔折射率: 93.1579 cm^3
• 极化性: 36.508625 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.81
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6