(3S,7S)-5-(3-hydroxy-4-methoxybenzoyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 351947
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: [C@@]12(CN(C(=O)c3cc(c(cc3)OC)O)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C21H21NO6/c1-27-18-7-6-13(8-16(18)23)19(24)22-10-15-11-28-17-5-3-2-4-14(17)9-21(15,12-22)20(25)26/h2-8,15,23H,9-12H2,1H3,(H,25,26)/t15-,21+/m0/s1
• InChIKey: PWPCHEWWBXFTGH-YCRPNKLZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(3-hydroxy-4-methoxybenzoyl)-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-hydroxy-4-methoxybenzoyl)-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-hydroxy-4-methoxybenzoyl)-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: 3.5861573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.15079737
• LogD (pH = 7.4): -1.2940384
• Log P: 2.0595949
• 摩尔折射率: 100.7012 cm^3
• 极化性: 38.557514 Å^3
• 极化表面积: 96.3 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: 6
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.98
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 3