{[(3R,4S)-1-(cyclobutylmethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 503702
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](c2oc(cc2)C)CN(C1)CC1CCC1)N(C)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1NS(=O)(=O)N(C)C)CC1CCC1
• InChI: InChI=1S/C16H27N3O3S/c1-12-7-8-16(22-12)14-10-19(9-13-5-4-6-13)11-15(14)17-23(20,21)18(2)3/h7-8,13-15,17H,4-6,9-11H2,1-3H3/t14-,15-/m0/s1
• InChIKey: ZYGVDZPVVLNRGT-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: {[(3R,4S)-1-(cyclobutylmethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3R,4S)-1-(cyclobutylmethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3R*,4S*)-1-(cyclobutylmethyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.216161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8076079
• LogD (pH = 7.4): -0.037979193
• Log P: 0.8498238
• 摩尔折射率: 90.5056 cm^3
• 极化性: 36.140446 Å^3
• 极化表面积: 65.79 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: 1.62
• LOG S: -2.06
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4