(2R,6R)-4-(3-methanesulfonamidopropanoyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 691638
• 分子式: C16H20N2O6S
• 平均质量: 368.4048
• 单一同位素质量: 368.10420737
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCNS(=O)(=O)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H20N2O6S/c1-25(22,23)17-7-6-14(19)18-8-12-11-4-2-3-5-13(11)24-10-16(12,9-18)15(20)21/h2-5,12,17H,6-10H2,1H3,(H,20,21)/t12-,16-/m1/s1
• InChIKey: KUNFMBRGYFQIMF-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(3-methanesulfonamidopropanoyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-(3-methanesulfonamidopropanoyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[N-(methylsulfonyl)-beta-alanyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5681093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9629056
• LogD (pH = 7.4): -4.390757
• Log P: -1.0367928
• 摩尔折射率: 88.0343 cm^3
• 极化性: 35.149513 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: 0.65
• LOG S: -2.44
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 4