(2R,6R)-4-(1,1-dioxo-1λ6-thiane-4-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 501154
• 分子式: C18H21NO6S
• 平均质量: 379.42744
• 单一同位素质量: 379.1089584
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCS(=O)(=O)CC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H21NO6S/c20-16(12-5-7-26(23,24)8-6-12)19-9-14-13-3-1-2-4-15(13)25-11-18(14,10-19)17(21)22/h1-4,12,14H,5-11H2,(H,21,22)/t14-,18-/m1/s1
• InChIKey: KHAKCDBOEVVPJD-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-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-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7131886
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.149802
• LogD (pH = 7.4): -3.663826
• Log P: -0.36369795
• 摩尔折射率: 93.0356 cm^3
• 极化性: 36.92951 Å^3
• 极化表面积: 100.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.6
• 极化表面积: 100.98 Å^2
• 可自由旋转的化学键: 2