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

• ChemBase编号: 727896
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C17H21N5O3S/c1-20-11-16(19-12-20)26(24,25)21-8-13-5-6-15(10-21)22(17(13)23)9-14-4-2-3-7-18-14/h2-4,7,11-13,15H,5-6,8-10H2,1H3/t13-,15+/m0/s1
• InChIKey: KRMPYXGWBGZJSK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-methylimidazol-4-ylsulfonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-6-(pyridin-2-ylmethyl)-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): 0.053822838
• LogD (pH = 7.4): 0.07199795
• Log P: 0.07223462
• 摩尔折射率: 95.6525 cm^3
• 极化性: 37.442932 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: -0.88
• LOG S: -1.2
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3