(1S,5R)-6-(pyridazine-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 779067
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: N1(C(=O)c2nnccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1cccnn1
• InChI: InChI=1S/C16H19N5OS/c22-16(15-2-1-5-18-19-15)21-7-12-3-4-14(21)9-20(6-12)8-13-10-23-11-17-13/h1-2,5,10-12,14H,3-4,6-9H2/t12-,14+/m0/s1
• InChIKey: UCQNGAJLRPDWJU-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridazine-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(pyridazine-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-pyridazinylcarbonyl)-3-(1,3-thiazol-4-ylmethyl)-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): -0.55672693
• LogD (pH = 7.4): 0.30527106
• Log P: 0.34158972
• 摩尔折射率: 89.4345 cm^3
• 极化性: 33.590298 Å^3
• 极化表面积: 62.22 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: -1.2
• LOG S: -1.89
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3