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

• ChemBase编号: 376362
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(Cc2c(OCCN3CCOCC3)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C23H37N3O2/c1-2-9-26-17-20-7-8-22(26)19-25(16-20)18-21-5-3-4-6-23(21)28-15-12-24-10-13-27-14-11-24/h3-6,20,22H,2,7-19H2,1H3/t20-,22+/m0/s1
• InChIKey: LQQWPYGIQCVMFL-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[2-(2-morpholin-4-ylethoxy)benzyl]-6-propyl-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): -2.5423772
• LogD (pH = 7.4): 0.86853236
• Log P: 2.8536515
• 摩尔折射率: 115.3016 cm^3
• 极化性: 45.407204 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.08
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8