1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 853818
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C21H30N2O2/c1-21(2,3)20(24)23-13-17(14-5-7-16(25-4)8-6-14)19-18(23)15-9-11-22(19)12-10-15/h5-8,15,17-19H,9-13H2,1-4H3/t17-,18+,19+/m0/s1
• InChIKey: DXYOSGGSCLMGTL-IPMKNSEASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40780184
• LogD (pH = 7.4): 2.1810648
• Log P: 2.9959073
• 摩尔折射率: 99.4732 cm^3
• 极化性: 39.176807 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.59
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3