(1R,5R)-6-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 851474
• 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)c3c(nn(c3)C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C15H25N5O3S/c1-11-14(10-18(4)16-11)15(21)20-8-12-5-6-13(20)9-19(7-12)24(22,23)17(2)3/h10,12-13H,5-9H2,1-4H3/t12-,13+/m0/s1
• InChIKey: XCVWRCVWTKDHPM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-N,N-dimethyl-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): -1.0392405
• LogD (pH = 7.4): -1.0390967
• Log P: -1.0390949
• 摩尔折射率: 102.7365 cm^3
• 极化性: 35.541183 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.8
• LOG S: -1.56
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 1