{[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 763094
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc2c(OCCO2)cc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H29N3O4S/c1-13(2)15-11-21(12-16(15)19-26(22,23)20(3)4)10-14-5-6-17-18(9-14)25-8-7-24-17/h5-6,9,13,15-16,19H,7-8,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: LYAAAINHYMLVRD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-isopropylpyrrolidin-3-yl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.705717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0678332
• LogD (pH = 7.4): 0.6308692
• Log P: 1.0950876
• 摩尔折射率: 101.2534 cm^3
• 极化性: 40.701233 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.32
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4