(1S,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 726683
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(CC(N2CCOCC2)(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CC(N1CCOCC1)(CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)C
• InChI: InChI=1S/C21H34N4O/c1-21(2,25-8-10-26-11-9-25)17-24-15-19-5-6-20(24)16-23(14-19)13-18-4-3-7-22-12-18/h3-4,7,12,19-20H,5-6,8-11,13-17H2,1-2H3/t19-,20+/m0/s1
• InChIKey: SHCNLMLRMFLXCV-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-methyl-2-morpholin-4-ylpropyl)-3-(pyridin-3-ylmethyl)-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): -2.9825497
• LogD (pH = 7.4): 0.28422686
• Log P: 1.6114717
• 摩尔折射率: 106.4659 cm^3
• 极化性: 41.989735 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -0.4
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5