1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 475304
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C20H27N3O2/c24-20(23-12-17-14-3-4-15(10-14)18(17)13-23)19(16-2-1-5-21-11-16)22-6-8-25-9-7-22/h1-2,5,11,14-15,17-19H,3-4,6-10,12-13H2/t14-,15+,17-,18+,19?
• InChIKey: HAJREIAZIVNSLX-ICXGMXNNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: (1R*,2R*,6S*,7S*)-4-[4-morpholinyl(3-pyridinyl)acetyl]-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87666786
• LogD (pH = 7.4): 1.033318
• Log P: 1.035717
• 摩尔折射率: 95.5418 cm^3
• 极化性: 37.560707 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.8
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3