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

• ChemBase编号: 824591
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)Cn1nc(cc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C22H28N4O2/c1-15-7-12-25(23-15)14-20(27)26-13-19(16-3-5-18(28-2)6-4-16)22-21(26)17-8-10-24(22)11-9-17/h3-7,12,17,19,21-22H,8-11,13-14H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: VHOIQEKYSUNCBA-KSEOMHKRSA-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-(3-methyl-1H-pyrazol-1-yl)ethan-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-(3-methylpyrazol-1-yl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.29

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2131736
• LogD (pH = 7.4): 0.56182784
• Log P: 1.430176
• 摩尔折射率: 118.7646 cm^3
• 极化性: 41.81313 Å^3
• 极化表面积: 50.6 Å^2