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

• ChemBase编号: 504839
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCn3nc(cc3C)C)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)CCn1nc(cc1C)C
• InChI: InChI=1S/C17H29N5O3S/c1-13-9-14(2)22(18-13)8-7-17(23)21-11-15-5-6-16(21)12-20(10-15)26(24,25)19(3)4/h9,15-16H,5-8,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: HYXGILFOPDZIPA-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.17
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: -0.16

JChem

• 摩尔折射率: 111.414 cm^3
• 极化性: 39.405743 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.78515244
• LogD (pH = 7.4): -0.7821588
• Log P: -0.78212047