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

• ChemBase编号: 540658
• 分子式: C22H25FN2OS
• 平均质量: 384.5101032
• 单一同位素质量: 384.16716265
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H25FN2OS/c1-14(26)20-10-15(13-27-20)11-25-12-19(16-2-4-18(23)5-3-16)22-21(25)17-6-8-24(22)9-7-17/h2-5,10,13,17,19,21-22H,6-9,11-12H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: VGFFEUYXKYMDFH-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2R,3R,6R)-3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913751
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3732998
• LogD (pH = 7.4): 2.100211
• Log P: 3.4648519
• 摩尔折射率: 107.1581 cm^3
• 极化性: 41.178486 Å^3
• 极化表面积: 23.55 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: 2.76
• LOG S: -3.35
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4