(3R,4R)-1-cyclobutanecarbonyl-4-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)pyrrolidin-3-ol

• ChemBase编号: 454079
• 分子式: C13H22N6O2S
• 平均质量: 326.41778
• 单一同位素质量: 326.15249497
• SMILES: N1(C(=O)C2CCC2)C[C@H]([C@@H](C1)O)NCCSc1n(nnn1)C
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCCSc1nnnn1C)C(=O)C1CCC1
• InChI: InChI=1S/C13H22N6O2S/c1-18-13(15-16-17-18)22-6-5-14-10-7-19(8-11(10)20)12(21)9-3-2-4-9/h9-11,14,20H,2-8H2,1H3/t10-,11-/m1/s1
• InChIKey: MWSUMHMDWFEMQV-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-cyclobutanecarbonyl-4-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-cyclobutanecarbonyl-4-({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)pyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(cyclobutylcarbonyl)-4-({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.173041
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7936742
• LogD (pH = 7.4): -1.0620733
• Log P: -0.23109905
• 摩尔折射率: 96.6486 cm^3
• 极化性: 32.47116 Å^3
• 极化表面积: 96.17 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: 6
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.34
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6