1-{5-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 680201
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H23N3O2S/c1-14(24)18-4-5-19(26-18)20(25)23-12-16-2-3-17(23)13-22(11-16)10-15-6-8-21-9-7-15/h4-9,16-17H,2-3,10-13H2,1H3/t16-,17+/m0/s1
• InChIKey: DOVKIQXXSJBNTL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[(1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.685546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4735206
• LogD (pH = 7.4): 1.7000237
• Log P: 1.798213
• 摩尔折射率: 102.3338 cm^3
• 极化性: 39.085365 Å^3
• 极化表面积: 53.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.52
• 极化表面积: 53.51 Å^2