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

• ChemBase编号: 533634
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCn3nccc3C)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)CCn1nccc1C
• InChI: InChI=1S/C16H27N5O3S/c1-13-6-8-17-21(13)9-7-16(22)20-11-14-4-5-15(20)12-19(10-14)25(23,24)18(2)3/h6,8,14-15H,4-5,7,9-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: CBWVCSVEDWZGIP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-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): -0.9138764
• LogD (pH = 7.4): -0.9134955
• Log P: -0.91349065
• 摩尔折射率: 106.8225 cm^3
• 极化性: 37.651222 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.67
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3