4-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 695360
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cn(c(c1)C#N)CC)C(C)C)N(C)C
• Canonical SMILES: CCn1cc(cc1C#N)CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H29N5O2S/c1-6-22-10-14(7-15(22)8-18)9-21-11-16(13(2)3)17(12-21)19-25(23,24)20(4)5/h7,10,13,16-17,19H,6,9,11-12H2,1-5H3/t16-,17+/m0/s1
• InChIKey: LKHOQDGLARIAOR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• 别名: N'-{(3S*,4R*)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.70559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1281925
• LogD (pH = 7.4): 0.56540406
• Log P: 1.0184206
• 摩尔折射率: 100.2992 cm^3
• 极化性: 39.529057 Å^3
• 极化表面积: 81.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.97
• 极化表面积: 81.37 Å^2
• 可自由旋转的化学键: 5