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

• ChemBase编号: 327092
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)Cc1sccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1cccs1
• InChI: InChI=1S/C22H26N2O2S/c1-26-17-6-4-15(5-7-17)19-14-24(20(25)13-18-3-2-12-27-18)21-16-8-10-23(11-9-16)22(19)21/h2-7,12,16,19,21-22H,8-11,13-14H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: LEAHRAHBKQAVQG-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-(thiophen-2-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-(thiophen-2-yl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(2-thienylacetyl)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): 0.27664316
• LogD (pH = 7.4): 2.0504682
• Log P: 2.943592
• 摩尔折射率: 107.3826 cm^3
• 极化性: 41.89257 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.02
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4