(3R,4R)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(ethyl)amino]-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 412823
• 分子式: C16H23NO5S
• 平均质量: 341.42252
• 单一同位素质量: 341.12969384
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(Cc1cc2c(OCCCO2)cc1)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C16H23NO5S/c1-2-17(13-10-23(19,20)11-14(13)18)9-12-4-5-15-16(8-12)22-7-3-6-21-15/h4-5,8,13-14,18H,2-3,6-7,9-11H2,1H3/t13-,14-/m0/s1
• InChIKey: STPHMKREWKFCGR-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(ethyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3R,4R)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(ethyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3R*,4R*)-4-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(ethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.712768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9609004
• LogD (pH = 7.4): -0.10169994
• Log P: -0.06566826
• 摩尔折射率: 86.4066 cm^3
• 极化性: 35.000534 Å^3
• 极化表面积: 76.07 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: 1.41
• LOG S: -1.88
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4