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

• ChemBase编号: 734968
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC)CC
• InChI: InChI=1S/C22H33N3O2/c1-4-23(5-2)15-20(26)25-14-19(16-6-8-18(27-3)9-7-16)22-21(25)17-10-12-24(22)13-11-17/h6-9,17,19,21-22H,4-5,10-15H2,1-3H3/t19-,21+,22+/m0/s1
• InChIKey: QIOYQKYQFFWVCI-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-(diethylamino)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: N,N-diethyl-2-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1200197
• LogD (pH = 7.4): 0.32906982
• Log P: 1.8014853
• 摩尔折射率: 108.697 cm^3
• 极化性: 42.545868 Å^3
• 极化表面积: 36.02 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: 3.21
• LOG S: -4.65
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6