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

• ChemBase编号: 438015
• 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)c1cc(O)ccc1)N1CCC2CC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H26N2O2S/c1-14(25)20-9-15(13-27-20)11-24-12-19(17-3-2-4-18(26)10-17)22-21(24)16-5-7-23(22)8-6-16/h2-4,9-10,13,16,19,21-22,26H,5-8,11-12H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: PSZTYPOMRGXUOH-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 10.038612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.037911393
• LogD (pH = 7.4): 1.6981106
• Log P: 2.7998946
• 摩尔折射率: 108.9226 cm^3
• 极化性: 42.127598 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4