(1S,5R)-6-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 505045
• 分子式: C15H21N5O2S2
• 平均质量: 367.48954
• 单一同位素质量: 367.11366694
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Cn1ncc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C15H21N5O2S2/c1-18-9-15(4-17-18)24(21,22)20-6-12-2-3-14(20)8-19(5-12)7-13-10-23-11-16-13/h4,9-12,14H,2-3,5-8H2,1H3/t12-,14+/m0/s1
• InChIKey: GOSXGZXHIJTADG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-methylpyrazol-4-ylsulfonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-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): -0.3178157
• LogD (pH = 7.4): 0.31762707
• Log P: 0.33643228
• 摩尔折射率: 104.083 cm^3
• 极化性: 36.433147 Å^3
• 极化表面积: 71.33 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: 0.33
• LOG S: -1.15
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3