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

• ChemBase编号: 757592
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: [C@@]12([C@H](CN(C(=O)c3nc(sc3)NC)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C17H17N3O4S/c1-18-16-19-12(7-25-16)14(21)20-6-11-10-4-2-3-5-13(10)24-9-17(11,8-20)15(22)23/h2-5,7,11H,6,8-9H2,1H3,(H,18,19)(H,22,23)/t11-,17-/m1/s1
• InChIKey: RWNXJIWYOKTMJO-PIGZYNQJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(methylamino)-1,3-thiazole-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-[2-(methylamino)-1,3-thiazole-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-{[2-(methylamino)-1,3-thiazol-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: 3.9455829
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.17022929
• LogD (pH = 7.4): -1.7975572
• Log P: 1.3922846
• 摩尔折射率: 92.1044 cm^3
• 极化性: 34.42493 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.32
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3