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

• ChemBase编号: 853624
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCCn1ncc(c1)C)N(C)C
• Canonical SMILES: Cc1cnn(c1)CCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H29N5O2S/c1-14-9-17-20(10-14)8-4-7-19-11-15-5-6-16(19)13-21(12-15)24(22,23)18(2)3/h9-10,15-16H,4-8,11-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: LBJNKUGKQBPSDO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(4-methylpyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-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): -2.575653
• LogD (pH = 7.4): -0.8028342
• Log P: 0.12356813
• 摩尔折射率: 107.1989 cm^3
• 极化性: 37.844337 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -2.26
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4