1-(4-{[(dimethylsulfamoyl)amino]methyl}-4-hydroxyazepan-1-yl)-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 721859
• 分子式: C13H25N7O4S
• 平均质量: 375.4471
• 单一同位素质量: 375.16887332
• SMILES: S(=O)(=O)(NCC1(CCN(C(=O)CCn2nnnc2)CCC1)O)N(C)C
• Canonical SMILES: O=C(N1CCCC(CC1)(O)CNS(=O)(=O)N(C)C)CCn1cnnn1
• InChI: InChI=1S/C13H25N7O4S/c1-18(2)25(23,24)15-10-13(22)5-3-7-19(9-6-13)12(21)4-8-20-11-14-16-17-20/h11,15,22H,3-10H2,1-2H3
• InChIKey: SMZIVOXGQUITBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(dimethylsulfamoyl)amino]methyl}-4-hydroxyazepan-1-yl)-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-(4-{[(dimethylsulfamoyl)amino]methyl}-4-hydroxyazepan-1-yl)-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: N'-({4-hydroxy-1-[3-(1H-tetrazol-1-yl)propanoyl]-4-azepanyl}methyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.198755
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.0245018
• LogD (pH = 7.4): -3.0251036
• Log P: -3.0244925
• 摩尔折射率: 103.7554 cm^3
• 极化性: 35.636105 Å^3
• 极化表面积: 133.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.26
• LOG S: -1.32
• 极化表面积: 133.55 Å^2
• 可自由旋转的化学键: 5