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

• ChemBase编号: 551280
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H26N4O2S/c1-2-19-12-16(7-17-19)23(21,22)20-10-14-5-6-15(11-20)18(9-14)8-13-3-4-13/h7,12-15H,2-6,8-11H2,1H3/t14-,15-/m1/s1
• InChIKey: VUMFFEPKDZNNDG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(1-ethylpyrazol-4-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(1-ethyl-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): -1.5644205
• LogD (pH = 7.4): 0.20826072
• Log P: 1.0090797
• 摩尔折射率: 101.4748 cm^3
• 极化性: 35.644054 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: 2.04
• LOG S: -2.4
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4