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

• ChemBase编号: 850488
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: [C@@]12(CN(C(=O)CCc3c(ncs3)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)CCc1scnc1C
• InChI: InChI=1S/C20H22N2O4S/c1-13-17(27-12-21-13)6-7-18(23)22-9-15-10-26-16-5-3-2-4-14(16)8-20(15,11-22)19(24)25/h2-5,12,15H,6-11H2,1H3,(H,24,25)/t15-,20+/m0/s1
• InChIKey: GAXRMIQTTWIPEL-MGPUTAFESA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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: 4.2636466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.590429
• LogD (pH = 7.4): -1.1346447
• Log P: 1.7500476
• 摩尔折射率: 100.6475 cm^3
• 极化性: 38.870083 Å^3
• 极化表面积: 79.73 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: 2.56
• LOG S: -4.2
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4