{[(3R,4S)-4-cyclopropyl-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 334028
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)C/C(=C/c1occc1)/C)N(C)C
• Canonical SMILES: C/C(=C\c1ccco1)/CN1C[C@@H]([C@H](C1)NS(=O)(=O)N(C)C)C1CC1
• InChI: InChI=1S/C17H27N3O3S/c1-13(9-15-5-4-8-23-15)10-20-11-16(14-6-7-14)17(12-20)18-24(21,22)19(2)3/h4-5,8-9,14,16-18H,6-7,10-12H2,1-3H3/b13-9+/t16-,17+/m1/s1
• InChIKey: VBOJMUMMCMNOEY-FIRJTHROSA-N

名称和登记号

名称

• IUPAC标准名: {[(3R,4S)-4-cyclopropyl-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3R,4S)-4-cyclopropyl-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-{(3R*,4S*)-4-cyclopropyl-1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.700927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0193733
• LogD (pH = 7.4): 0.64088047
• Log P: 1.0317528
• 摩尔折射率: 95.4853 cm^3
• 极化性: 37.883392 Å^3
• 极化表面积: 65.79 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: 2.26
• LOG S: -2.7
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5