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

• ChemBase编号: 455553
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H21N3O3S/c1-13(24)17-4-5-18(27-17)20(26)23-11-14-2-3-16(23)12-22(10-14)19(25)15-6-8-21-9-7-15/h4-9,14,16H,2-3,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: DRJXWMNADIKNLB-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.685542
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1519588
• LogD (pH = 7.4): 1.1547726
• Log P: 1.1548086
• 摩尔折射率: 102.6629 cm^3
• 极化性: 38.60278 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.25
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3