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

• ChemBase编号: 454679
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: S(=O)(=O)(c1c(nn(c1)CC)C)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CCn1nc(c(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C17H28N4O2S/c1-3-20-12-17(13(2)18-20)24(22,23)21-10-15-6-7-16(11-21)19(9-15)8-14-4-5-14/h12,14-16H,3-11H2,1-2H3/t15-,16-/m1/s1
• InChIKey: KYDXECPQUDVICP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(1-ethyl-3-methylpyrazol-4-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(1-ethyl-3-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): -1.4319123
• LogD (pH = 7.4): 0.3407331
• Log P: 1.1404499
• 摩尔折射率: 106.0663 cm^3
• 极化性: 37.401886 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