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

• ChemBase编号: 778328
• 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)Cc1ncccc1
• Canonical SMILES: CC(N1CCOCC1)(CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)C
• InChI: InChI=1S/C21H34N4O/c1-21(2,25-9-11-26-12-10-25)17-24-14-18-6-7-20(24)16-23(13-18)15-19-5-3-4-8-22-19/h3-5,8,18,20H,6-7,9-17H2,1-2H3/t18-,20+/m0/s1
• InChIKey: DCWGPDANSPORDA-AZUAARDMSA-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-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-methyl-2-(4-morpholinyl)propyl]-3-(2-pyridinylmethyl)-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): -2.5116796
• LogD (pH = 7.4): 0.57848084
• Log P: 1.6929436
• 摩尔折射率: 105.9437 cm^3
• 极化性: 41.990593 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