(2R,6R)-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 356606
• 分子式: C19H19NO5S
• 平均质量: 373.42286
• 单一同位素质量: 373.09839371
• SMILES: [C@@]12([C@H](CN(C(=O)c3oc(cc3)CSC)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H19NO5S/c1-26-9-12-6-7-16(25-12)17(21)20-8-14-13-4-2-3-5-15(13)24-11-19(14,10-20)18(22)23/h2-7,14H,8-11H2,1H3,(H,22,23)/t14-,19-/m1/s1
• InChIKey: WYTHMDNCAYRYAO-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{5-[(methylsulfanyl)methyl]furan-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-{5-[(methylsulfanyl)methyl]furan-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-{5-[(methylthio)methyl]-2-furoyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• 极化性: 37.213417 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.084631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45756435
• LogD (pH = 7.4): -1.2225541
• Log P: 1.8859826
• 摩尔折射率: 97.5188 cm^3

Provided by Chembridge

• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.08