dimethyl({[(3S,4R)-4-(propan-2-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 589134
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1oc(c2n[nH]cc2)cc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1ccc(o1)c1cc[nH]n1)C
• InChI: InChI=1S/C17H27N5O3S/c1-12(2)14-10-22(11-16(14)20-26(23,24)21(3)4)9-13-5-6-17(25-13)15-7-8-18-19-15/h5-8,12,14,16,20H,9-11H2,1-4H3,(H,18,19)/t14-,16+/m0/s1
• InChIKey: RPKODUNTQUESNA-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3S,4R)-4-(propan-2-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-((3S*,4R*)-4-isopropyl-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidin-3-yl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.706804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.546212
• LogD (pH = 7.4): 0.21409434
• Log P: 0.8994626
• 摩尔折射率: 101.016 cm^3
• 极化性: 41.01641 Å^3
• 极化表面积: 94.47 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: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.01
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 5