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

• ChemBase编号: 705791
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1cc(OCCN2CCOCC2)ccc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C21H33N3O2/c1-22-14-19-5-6-20(17-22)24(16-19)15-18-3-2-4-21(13-18)26-12-9-23-7-10-25-11-8-23/h2-4,13,19-20H,5-12,14-17H2,1H3/t19-,20+/m0/s1
• InChIKey: QIIDRYODFKOMJP-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[3-(2-morpholin-4-ylethoxy)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): -3.0973237
• LogD (pH = 7.4): -0.30208495
• Log P: 1.9743211
• 摩尔折射率: 106.029 cm^3
• 极化性: 41.718327 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