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

• ChemBase编号: 530531
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ncccc4)C[C@@H](C2)CC3)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H23N3O2S/c1-2-17-9-15(13-26-17)19(24)23-11-14-6-7-16(23)12-22(10-14)20(25)18-5-3-4-8-21-18/h3-5,8-9,13-14,16H,2,6-7,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: HZDLJCLJRCUXPF-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8085463
• LogD (pH = 7.4): 2.8085618
• Log P: 2.808562
• 摩尔折射率: 101.9002 cm^3
• 极化性: 38.418827 Å^3

Provided by Chembridge

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.15