(1R,5R)-6-(cyclopropylmethyl)-3-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 465836
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C17H28N4O2S/c1-3-21-13(2)17(8-18-21)24(22,23)20-11-15-6-7-16(12-20)19(10-15)9-14-4-5-14/h8,14-16H,3-7,9-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: ATEODQBZAKHVCT-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3806334
• LogD (pH = 7.4): 0.39267442
• Log P: 1.208641
• 摩尔折射率: 106.6245 cm^3
• 极化性: 37.403854 Å^3
• 极化表面积: 58.44 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: 2.5
• LOG S: -2.9
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4