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

• ChemBase编号: 714167
• 分子式: C18H30FN3O3S
• 平均质量: 387.5125032
• 单一同位素质量: 387.19919106
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)CCCOc1ccc(F)cc1)C(C)C)N(C)C
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H30FN3O3S/c1-14(2)17-12-22(13-18(17)20-26(23,24)21(3)4)10-5-11-25-16-8-6-15(19)7-9-16/h6-9,14,17-18,20H,5,10-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: OVHYGBAOSMRCOD-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.718441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0237322
• LogD (pH = 7.4): 0.74601364
• Log P: 1.7041932
• 摩尔折射率: 101.3174 cm^3
• 极化性: 40.425095 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.39
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7