(1S,5R)-N,N-dimethyl-6-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 446163
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(c1cn(nc1)CCC)N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CCCn1ncc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C16H27N5O3S/c1-4-7-20-12-15(8-17-20)25(23,24)21-10-13-5-6-14(21)11-19(9-13)16(22)18(2)3/h8,12-14H,4-7,9-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: RLFZGOQMDWPYKY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N,N-dimethyl-6-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N,N-dimethyl-6-(1-propylpyrazol-4-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N,N-dimethyl-6-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09172282
• LogD (pH = 7.4): 0.09172575
• Log P: 0.09172579
• 摩尔折射率: 106.7981 cm^3
• 极化性: 37.250443 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: 1.54
• LOG S: -3.21
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3