{[(3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 661020
• 分子式: C16H27N3O5S
• 平均质量: 373.46768
• 单一同位素质量: 373.16714198
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2oc(cc2)COC)C1)C(C)C)N(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H27N3O5S/c1-11(2)13-8-19(9-14(13)17-25(21,22)18(3)4)16(20)15-7-6-12(24-15)10-23-5/h6-7,11,13-14,17H,8-10H2,1-5H3/t13-,14+/m0/s1
• InChIKey: SGKNBFCSXRSEJF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-[5-(methoxymethyl)furan-2-carbonyl]pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[5-(methoxymethyl)-2-furoyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.647903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20542896
• LogD (pH = 7.4): -0.2056421
• Log P: -0.20542473
• 摩尔折射率: 94.4606 cm^3
• 极化性: 37.191143 Å^3
• 极化表面积: 92.09 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: 1
• Log P: 0.23
• LOG S: -3.43
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5