{[(3S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 362321
• 分子式: C18H31N3O4S
• 平均质量: 385.52144
• 单一同位素质量: 385.20352749
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1c(ccc(c1)OC)OC)C(C)C)N(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C)OC
• InChI: InChI=1S/C18H31N3O4S/c1-13(2)16-11-21(12-17(16)19-26(22,23)20(3)4)10-14-9-15(24-5)7-8-18(14)25-6/h7-9,13,16-17,19H,10-12H2,1-6H3/t16-,17+/m0/s1
• InChIKey: MJPFBCRSFFOTRU-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.704865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.76551723
• LogD (pH = 7.4): 0.88741237
• Log P: 1.2666125
• 摩尔折射率: 103.2224 cm^3
• 极化性: 41.421665 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.51
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6