(3R,4R)-3-[ethyl({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})amino]-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 783848
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(Cc1n(c2ncccc2)ccc1)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C16H21N3O3S/c1-2-18(14-11-23(21,22)12-15(14)20)10-13-6-5-9-19(13)16-7-3-4-8-17-16/h3-9,14-15,20H,2,10-12H2,1H3/t14-,15-/m0/s1
• InChIKey: MQOXVMKUCDPWAQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-[ethyl({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3R,4R)-3-[ethyl({[1-(pyridin-2-yl)pyrrol-2-yl]methyl})amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3R*,4R*)-4-{ethyl[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]amino}tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.712692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26008636
• LogD (pH = 7.4): 0.58527416
• Log P: 0.6195443
• 摩尔折射率: 98.3703 cm^3
• 极化性: 35.233 Å^3
• 极化表面积: 75.43 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.55
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5