(3S,7S)-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 770972
• 分子式: C20H21NO5S
• 平均质量: 387.44944
• 单一同位素质量: 387.11404378
• SMILES: [C@@]12(CN(C(=O)c3oc(cc3)CSC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C20H21NO5S/c1-27-11-15-6-7-17(26-15)18(22)21-9-14-10-25-16-5-3-2-4-13(16)8-20(14,12-21)19(23)24/h2-7,14H,8-12H2,1H3,(H,23,24)/t14-,20+/m0/s1
• InChIKey: YLHRMMNDOMLBCA-VBKZILBWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-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-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-{5-[(methylthio)methyl]-2-furoyl}-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: 4.1935625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89142054
• LogD (pH = 7.4): -0.82162595
• Log P: 2.2162006
• 摩尔折射率: 102.175 cm^3
• 极化性: 39.04571 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.31
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4