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

• ChemBase编号: 824008
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: [C@@]12([C@H](CN(C(=O)c3nc(cs3)C(C)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)C(=O)c1scc(n1)C(C)C)cccc3
• InChI: InChI=1S/C19H20N2O4S/c1-11(2)14-8-26-16(20-14)17(22)21-7-13-12-5-3-4-6-15(12)25-10-19(13,9-21)18(23)24/h3-6,8,11,13H,7,9-10H2,1-2H3,(H,23,24)/t13-,19-/m1/s1
• InChIKey: UFDTWSSIRIIMLV-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[4-(propan-2-yl)-1,3-thiazole-2-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-(4-isopropyl-1,3-thiazole-2-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-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8984523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99463063
• LogD (pH = 7.4): -0.61256015
• Log P: 2.6018434
• 摩尔折射率: 96.0794 cm^3
• 极化性: 36.852016 Å^3
• 极化表面积: 79.73 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: 1
• Log P: 3.04
• LOG S: -4.51
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 3