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

• ChemBase编号: 684130
• 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)Cc1ccncc1
• Canonical SMILES: CC(N1CCOCC1)(CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)C
• InChI: InChI=1S/C21H34N4O/c1-21(2,25-9-11-26-12-10-25)17-24-15-19-3-4-20(24)16-23(14-19)13-18-5-7-22-8-6-18/h5-8,19-20H,3-4,9-17H2,1-2H3/t19-,20+/m0/s1
• InChIKey: XFSFMFLZCVLGRZ-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-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-methyl-2-(4-morpholinyl)propyl]-3-(4-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): -3.0296774
• LogD (pH = 7.4): 0.25849998
• Log P: 1.6114717
• 摩尔折射率: 106.4659 cm^3
• 极化性: 41.989475 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