{[(3R,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 731463
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C2Cc3c(C2)cccc3)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)N(C)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C18H29N3O2S/c1-13(2)17-11-21(12-18(17)19-24(22,23)20(3)4)16-9-14-7-5-6-8-15(14)10-16/h5-8,13,16-19H,9-12H2,1-4H3/t17-,18+/m1/s1
• InChIKey: VRWZOCODSORXJH-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: {[(3R,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3R,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3R*,4S*)-1-(2,3-dihydro-1H-inden-2-yl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.7406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1067145
• LogD (pH = 7.4): 0.57275957
• Log P: 1.8515126
• 摩尔折射率: 98.0308 cm^3
• 极化性: 39.17403 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.04
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3