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

• ChemBase编号: 700365
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1sc(nc1CC)C)C(=O)O
• Canonical SMILES: CCc1nc(sc1CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C19H22N2O3S/c1-3-15-17(25-12(2)20-15)9-21-8-14-13-6-4-5-7-16(13)24-11-19(14,10-21)18(22)23/h4-7,14H,3,8-11H2,1-2H3,(H,22,23)/t14-,19-/m1/s1
• InChIKey: NKLZDYBKKASXKL-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-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-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-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-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6073594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15447764
• LogD (pH = 7.4): -0.15187967
• Log P: -0.15077055
• 摩尔折射率: 95.9234 cm^3
• 极化性: 37.22414 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -6.64
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4