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

• ChemBase编号: 842834
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)COc1cnccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)COc1cccnc1
• InChI: InChI=1S/C23H27N3O2/c1-16-4-6-17(7-5-16)20-14-26(21(27)15-28-19-3-2-10-24-13-19)22-18-8-11-25(12-9-18)23(20)22/h2-7,10,13,18,20,22-23H,8-9,11-12,14-15H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: OTPAPFVIAAOAGZ-MDNUFGMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.52946
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6594835
• LogD (pH = 7.4): 1.1736879
• Log P: 2.1666946
• 摩尔折射率: 108.154 cm^3
• 极化性: 42.271557 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.51
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4