(3S,7S)-5-(piperidine-1-sulfonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-triene-3-carboxylic acid

• ChemBase编号: 835883
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)COc1c(C2)cccc1)C(=O)O)N1CCCCC1
• Canonical SMILES: OC(=O)[C@]12Cc3ccccc3OC[C@@H]2CN(C1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C18H24N2O5S/c21-17(22)18-10-14-6-2-3-7-16(14)25-12-15(18)11-20(13-18)26(23,24)19-8-4-1-5-9-19/h2-3,6-7,15H,1,4-5,8-13H2,(H,21,22)/t15-,18+/m0/s1
• InChIKey: DEVNZBVXPQIANF-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(piperidine-1-sulfonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-(piperidine-1-sulfonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(piperidin-1-ylsulfonyl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.914986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5879447
• LogD (pH = 7.4): -2.2024515
• Log P: 1.0033596
• 摩尔折射率: 95.8977 cm^3
• 极化性: 38.33316 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.65
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 1