(3S,7S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 739070
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: [C@@]12(CN(C(=O)Cc3nc(sc3)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)Cc1csc(n1)C
• InChI: InChI=1S/C19H20N2O4S/c1-12-20-15(10-26-12)6-17(22)21-8-14-9-25-16-5-3-2-4-13(16)7-19(14,11-21)18(23)24/h2-5,10,14H,6-9,11H2,1H3,(H,23,24)/t14-,19+/m0/s1
• InChIKey: FRWXZQALRLBRBA-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.268129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3445001
• LogD (pH = 7.4): -1.3661584
• Log P: 1.3888556
• 摩尔折射率: 95.5856 cm^3
• 极化性: 37.03992 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: 2.25
• LOG S: -3.84
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 3