(1S,5R)-6-(5-chlorothiophene-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 424365
• 分子式: C18H18ClN3O2S
• 平均质量: 375.87242
• 单一同位素质量: 375.08082551
• SMILES: N1(C(=O)c2sc(cc2)Cl)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C18H18ClN3O2S/c19-16-4-3-15(25-16)18(24)22-10-12-1-2-14(22)11-21(9-12)17(23)13-5-7-20-8-6-13/h3-8,12,14H,1-2,9-11H2/t12-,14+/m0/s1
• InChIKey: KICVBBDMFKZVDZ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-chlorothiophene-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-chlorothiophene-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-chloro-2-thienyl)carbonyl]-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2319124
• LogD (pH = 7.4): 2.2347264
• Log P: 2.2347624
• 摩尔折射率: 96.4407 cm^3
• 极化性: 36.802273 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.92
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2