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

• ChemBase编号: 660362
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CN(CC)C
• Canonical SMILES: CCN(CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C21H31N3O2/c1-4-22(2)14-19(25)24-13-18(15-5-7-17(26-3)8-6-15)21-20(24)16-9-11-23(21)12-10-16/h5-8,16,18,20-21H,4,9-14H2,1-3H3/t18-,20+,21+/m0/s1
• InChIKey: WJQKTSNBEPUFJI-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2202864
• LogD (pH = 7.4): 0.15493849
• Log P: 1.4446774
• 摩尔折射率: 103.9484 cm^3
• 极化性: 40.702698 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.09
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5