(1S,5R)-3-methyl-6-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 454430
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(Cc2c(OCCN3CCOCC3)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C21H33N3O2/c1-22-14-18-6-7-20(17-22)24(15-18)16-19-4-2-3-5-21(19)26-13-10-23-8-11-25-12-9-23/h2-5,18,20H,6-17H2,1H3/t18-,20+/m0/s1
• InChIKey: AEMZXPHYNLQCTA-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-{2-[2-(4-morpholinyl)ethoxy]benzyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.550168
• LogD (pH = 7.4): -0.36316636
• Log P: 1.9743211
• 摩尔折射率: 106.029 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