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

• ChemBase编号: 517644
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)Cc1onc(c1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C22H27N3O2/c1-14-3-5-16(6-4-14)19-13-25(20(26)12-18-11-15(2)23-27-18)21-17-7-9-24(10-8-17)22(19)21/h3-6,11,17,19,21-22H,7-10,12-13H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: AOFOGJVZFUVOII-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-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-(3-methyl-1,2-oxazol-5-yl)-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-[(3-methylisoxazol-5-yl)acetyl]-3-(4-methylphenyl)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): -0.6415847
• LogD (pH = 7.4): 1.1269559
• Log P: 2.1177201
• 摩尔折射率: 104.9817 cm^3
• 极化性: 40.23257 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.21
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3