1-(4-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 651892
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3cc(sc3)C(=O)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H23N3O2S/c1-14(24)19-8-16(13-26-19)11-22-9-15-5-6-17(22)12-23(10-15)20(25)18-4-2-3-7-21-18/h2-4,7-8,13,15,17H,5-6,9-12H2,1H3/t15-,17-/m1/s1
• InChIKey: NIFJVSXSLMSFNM-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(1R*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913751
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9152698
• LogD (pH = 7.4): 1.9870281
• Log P: 2.0516238
• 摩尔折射率: 102.1777 cm^3
• 极化性: 39.07463 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.78
• LOG S: -2.56
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4