(3S,7S)-5-(3-methanesulfonamidopropanoyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 731673
• 分子式: C17H22N2O6S
• 平均质量: 382.43138
• 单一同位素质量: 382.11985743
• SMILES: [C@@]12(CN(C(=O)CCNS(=O)(=O)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H22N2O6S/c1-26(23,24)18-7-6-15(20)19-9-13-10-25-14-5-3-2-4-12(14)8-17(13,11-19)16(21)22/h2-5,13,18H,6-11H2,1H3,(H,21,22)/t13-,17+/m0/s1
• InChIKey: JWFCUWTZFWLECO-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(3-methanesulfonamidopropanoyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-(3-methanesulfonamidopropanoyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[N-(methylsulfonyl)-beta-alanyl]-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: 3.6721087
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5323312
• LogD (pH = 7.4): -4.0231314
• Log P: -0.7065748
• 摩尔折射率: 92.6905 cm^3
• 极化性: 36.974083 Å^3
• 极化表面积: 113.01 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: 2
• Log P: 0.8
• LOG S: -2.67
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 4