N,N-dimethyl-2-[(1S,5R)-3-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 859696
• 分子式: C15H23N5O4S
• 平均质量: 369.43922
• 单一同位素质量: 369.14707524
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CC(=O)N(C)C
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C15H23N5O4S/c1-17(2)14(21)9-20-12-5-4-11(15(20)22)6-19(7-12)25(23,24)13-8-18(3)10-16-13/h8,10-12H,4-7,9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: KRJFWMGFNHEKMJ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-(1-methylimidazol-4-ylsulfonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.532785
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3983843
• LogD (pH = 7.4): -1.3976544
• Log P: -1.3976451
• 摩尔折射率: 91.4192 cm^3
• 极化性: 35.566486 Å^3
• 极化表面积: 95.82 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: -1.71
• LOG S: -1.74
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 3