1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 341293
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C21H29N3O2/c25-21(24-13-18-15-3-4-16(6-5-15)19(18)14-24)20(17-2-1-7-22-12-17)23-8-10-26-11-9-23/h1-2,7,12,15-16,18-20H,3-6,8-11,13-14H2/t15-,16+,18-,19+,20?
• InChIKey: JOZTWVYSJAWWRL-VAJYSXGHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-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[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3212365
• LogD (pH = 7.4): 1.4778868
• Log P: 1.4802856
• 摩尔折射率: 100.1428 cm^3
• 极化性: 39.40144 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: 2.21
• LOG S: -2.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3