{[(3S,4R)-1-(2-methoxy-4-methylbenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 773105
• 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(C(=O)c2c(cc(cc2)C)OC)C1)C(C)C)N(C)C
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H29N3O4S/c1-12(2)15-10-21(11-16(15)19-26(23,24)20(4)5)18(22)14-8-7-13(3)9-17(14)25-6/h7-9,12,15-16,19H,10-11H2,1-6H3/t15-,16+/m0/s1
• InChIKey: XYOWBGYYHSOORI-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.648475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2942966
• LogD (pH = 7.4): 1.2940838
• Log P: 1.2943009
• 摩尔折射率: 102.1295 cm^3
• 极化性: 40.158794 Å^3
• 极化表面积: 78.95 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: 1.26
• LOG S: -3.07
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4