2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 343512
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CSc1nc(n[nH]1)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C20H25N5OS/c1-13-21-20(23-22-13)27-12-17(26)25-11-16(14-5-3-2-4-6-14)19-18(25)15-7-9-24(19)10-8-15/h2-6,15-16,18-19H,7-12H2,1H3,(H,21,22,23)/t16-,18+,19+/m0/s1
• InChIKey: HWXIQTADTXRGTA-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: (3R*,3aR*,7aR*)-1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 7.847232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20477115
• LogD (pH = 7.4): 1.5245681
• Log P: 1.8124919
• 摩尔折射率: 108.6722 cm^3
• 极化性: 41.48876 Å^3
• 极化表面积: 65.12 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: 2.72
• LOG S: -4.32
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4