(1S,5R)-3-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 825253
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cn1ncc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C17H21N5O3S/c1-20-12-16(8-19-20)26(24,25)21-9-13-5-6-15(11-21)22(17(13)23)10-14-4-2-3-7-18-14/h2-4,7-8,12-13,15H,5-6,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: XXTBQQMLEJOVOA-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-methylpyrazol-4-ylsulfonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2172443
• LogD (pH = 7.4): -0.19979629
• Log P: -0.1995689
• 摩尔折射率: 106.3909 cm^3
• 极化性: 37.433155 Å^3
• 极化表面积: 88.4 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: -0.1
• LOG S: -1.86
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3