2-(2-methoxyethoxy)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 347599
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H30N2O3/c1-15-3-5-16(6-4-15)18-13-23(19(24)14-26-12-11-25-2)20-17-7-9-22(10-8-17)21(18)20/h3-6,17-18,20-21H,7-14H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: WNLOFCCVOGSZCE-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-1-[(2R,3R,6R)-3-(4-methylphenyl)-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-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: (3R*,3aR*,7aR*)-1-[(2-methoxyethoxy)acetyl]-3-(4-methylphenyl)octahydro-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): -1.114152
• LogD (pH = 7.4): 0.654268
• Log P: 1.6463666
• 摩尔折射率: 101.8457 cm^3
• 极化性: 39.805866 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: 2.49
• LOG S: -3.94
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6