2-(2-methoxyethoxy)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 562334
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-24-11-12-25-14-18(23)22-13-17(15-5-3-2-4-6-15)20-19(22)16-7-9-21(20)10-8-16/h2-6,16-17,19-20H,7-14H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: WEUVFOQTGCFLSP-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-methoxyethoxy)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: (3R*,3aR*,7aR*)-1-[(2-methoxyethoxy)acetyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 19.764765
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5970799
• LogD (pH = 7.4): 0.17387389
• Log P: 1.1329452
• 摩尔折射率: 96.8045 cm^3
• 极化性: 38.04214 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.44
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6