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

• ChemBase编号: 323883
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(n[nH]3)C3CC3)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)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H25N5O3S/c1-19(2)25(23,24)20-8-11-3-6-13(10-20)21(9-11)16(22)15-7-14(17-18-15)12-4-5-12/h7,11-13H,3-6,8-10H2,1-2H3,(H,17,18)/t11-,13+/m0/s1
• InChIKey: NIBPIXCOMPWNLR-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.682145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46309182
• LogD (pH = 7.4): -0.4651814
• Log P: -0.46297365
• 摩尔折射率: 94.7972 cm^3
• 极化性: 36.735046 Å^3
• 极化表面积: 89.61 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: 1
• Log P: -1.68
• LOG S: -1.75
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2