(3R)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 480093
• 分子式: C12H21N3O3S
• 平均质量: 287.37844
• 单一同位素质量: 287.13036255
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1C[C@@](C(C1)(C)C)(O)C
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H21N3O3S/c1-5-14-7-10(6-13-14)19(17,18)15-8-11(2,3)12(4,16)9-15/h6-7,16H,5,8-9H2,1-4H3/t12-/m0/s1
• InChIKey: DZZZRECMCHFWKT-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-(1-ethylpyrazol-4-ylsulfonyl)-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.12464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32164586
• LogD (pH = 7.4): 0.32164827
• Log P: 0.3216484
• 摩尔折射率: 83.9177 cm^3
• 极化性: 28.872667 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.98
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2