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

• ChemBase编号: 366770
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ncccc4)C[C@@H](C2)CC3)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C18H21N5O2S/c1-2-14-16(26-21-20-14)18(25)23-10-12-6-7-13(23)11-22(9-12)17(24)15-5-3-4-8-19-15/h3-5,8,12-13H,2,6-7,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: NBDFVFBXSJLUOR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.490758
• LogD (pH = 7.4): 1.4907736
• Log P: 1.4907737
• 摩尔折射率: 98.5146 cm^3
• 极化性: 36.764133 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.16
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3