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

• ChemBase编号: 518303
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccncc4)C[C@@H](C2)CC3)c(nns1)C
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C17H19N5O2S/c1-11-15(25-20-19-11)17(24)22-9-12-2-3-14(22)10-21(8-12)16(23)13-4-6-18-7-5-13/h4-7,12,14H,2-3,8-10H2,1H3/t12-,14+/m0/s1
• InChIKey: KDISRGDLDACCQG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-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): 0.4015375
• LogD (pH = 7.4): 0.4043515
• Log P: 0.40438753
• 摩尔折射率: 94.2597 cm^3
• 极化性: 34.93049 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.28
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2