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

• ChemBase编号: 783659
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1OC
• InChI: InChI=1S/C21H30N2O4/c1-25-11-12-27-14-19(24)23-13-17(16-5-3-4-6-18(16)26-2)21-20(23)15-7-9-22(21)10-8-15/h3-6,15,17,20-21H,7-14H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: YNEHPEXUMCRJFP-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.764751
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4228392
• LogD (pH = 7.4): 0.33185667
• Log P: 0.9752739
• 摩尔折射率: 103.2677 cm^3
• 极化性: 40.56682 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.6
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7