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

• ChemBase编号: 632917
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: [C@@]12(CN(C(=O)c3oc(cc3)COC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C20H21NO6/c1-25-11-15-6-7-17(27-15)18(22)21-9-14-10-26-16-5-3-2-4-13(16)8-20(14,12-21)19(23)24/h2-7,14H,8-12H2,1H3,(H,23,24)/t14-,20+/m0/s1
• InChIKey: CMLFJRGLBNRLLJ-VBKZILBWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[5-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)-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: 4.122486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.015445155
• LogD (pH = 7.4): -1.7078136
• Log P: 1.3768559
• 摩尔折射率: 96.0926 cm^3
• 极化性: 36.70731 Å^3
• 极化表面积: 89.21 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: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.68
• 极化表面积: 89.21 Å^2
• 可自由旋转的化学键: 4