(1R,6S)-9-methyl-3-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 733703
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1([C@H]2CN(Cc3c(OCCN4CCOCC4)cccc3)CC[C@@H]1CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C21H33N3O2/c1-22-19-6-7-20(22)17-24(9-8-19)16-18-4-2-3-5-21(18)26-15-12-23-10-13-25-14-11-23/h2-5,19-20H,6-17H2,1H3/t19-,20+/m0/s1
• InChIKey: CMYBYNOZBHPXRW-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[2-(2-morpholin-4-ylethoxy)benzyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.722802
• LogD (pH = 7.4): -0.3925576
• Log P: 1.9895263
• 摩尔折射率: 105.9544 cm^3
• 极化性: 41.71854 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.98
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6