2-(3-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 487474
• 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)Cc1cc(OCCO)ccc1)C(C)C)N(C)C
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H31N3O4S/c1-14(2)17-12-21(13-18(17)19-26(23,24)20(3)4)11-15-6-5-7-16(10-15)25-9-8-22/h5-7,10,14,17-19,22H,8-9,11-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: UFFYTOMJKNZIAM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]methyl}phenoxy)ethanol
• 别名: N'-{(3S*,4R*)-1-[3-(2-hydroxyethoxy)benzyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.708142
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6656362
• LogD (pH = 7.4): 0.088119976
• Log P: 0.7341818
• 摩尔折射率: 103.0515 cm^3
• 极化性: 41.367004 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -1.71
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7