(2R,6R)-4-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 857675
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: [C@@]12([C@H](CN(c3sc(nn3)C(C)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)c1nnc(s1)C(C)C)cccc3
• InChI: InChI=1S/C17H19N3O3S/c1-10(2)14-18-19-16(24-14)20-7-12-11-5-3-4-6-13(11)23-9-17(12,8-20)15(21)22/h3-6,10,12H,7-9H2,1-2H3,(H,21,22)/t12-,17-/m1/s1
• InChIKey: CQYIAYDHEMOBHI-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-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-(5-isopropyl-1,3,4-thiadiazol-2-yl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-(5-isopropyl-1,3,4-thiadiazol-2-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.179815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4880258
• LogD (pH = 7.4): -0.22102296
• Log P: 2.8265479
• 摩尔折射率: 91.6043 cm^3
• 极化性: 34.262276 Å^3
• 极化表面积: 75.55 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: 2.57
• LOG S: -3.52
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3