(1R,5R)-N,N-dimethyl-6-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 831735
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cn3nccc3C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)Cn1nccc1C
• InChI: InChI=1S/C15H25N5O3S/c1-12-6-7-16-20(12)11-15(21)19-9-13-4-5-14(19)10-18(8-13)24(22,23)17(2)3/h6-7,13-14H,4-5,8-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: JYWFGRLVNOQYCA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(5-methylpyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1508273
• LogD (pH = 7.4): -1.1505075
• Log P: -1.1505034
• 摩尔折射率: 102.1231 cm^3
• 极化性: 35.820248 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.79
• LOG S: -2.43
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 2