(3S,4S)-3-hydroxy-4-{methyl[2-methyl-2-(morpholin-4-yl)propyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 471571
• 分子式: C13H26N2O4S
• 平均质量: 306.42154
• 单一同位素质量: 306.16132832
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(CC(N1CCOCC1)(C)C)C
• Canonical SMILES: CN([C@@H]1CS(=O)(=O)C[C@H]1O)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C13H26N2O4S/c1-13(2,15-4-6-19-7-5-15)10-14(3)11-8-20(17,18)9-12(11)16/h11-12,16H,4-10H2,1-3H3/t11-,12-/m1/s1
• InChIKey: XQKDIFDQGTUULW-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-{methyl[2-methyl-2-(morpholin-4-yl)propyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-{methyl[2-methyl-2-(morpholin-4-yl)propyl]amino}-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[methyl(2-methyl-2-morpholin-4-ylpropyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.713832
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9071362
• LogD (pH = 7.4): -1.4281303
• Log P: -1.2227459
• 摩尔折射率: 77.3732 cm^3
• 极化性: 31.800568 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.18
• LOG S: 0.51
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4