1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 556109
• 分子式: C15H27N5O3S
• 平均质量: 357.47158
• 单一同位素质量: 357.18346075
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Cn2nccc2C)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)Cn1nccc1C)C
• InChI: InChI=1S/C15H27N5O3S/c1-11(2)13-8-19(9-14(13)17-24(22,23)18(4)5)15(21)10-20-12(3)6-7-16-20/h6-7,11,13-14,17H,8-10H2,1-5H3/t13-,14+/m0/s1
• InChIKey: XULXIAHLZGNKFE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.650804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61395425
• LogD (pH = 7.4): -0.61384743
• Log P: -0.61362743
• 摩尔折射率: 103.5066 cm^3
• 极化性: 36.53468 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 0.37
• LOG S: -2.12
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4