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

• ChemBase编号: 615810
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: [C@@]12(CN(C(=O)C(C)(C)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(C(C)(C)C)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C18H23NO4/c1-17(2,3)15(20)19-9-13-10-23-14-7-5-4-6-12(14)8-18(13,11-19)16(21)22/h4-7,13H,8-11H2,1-3H3,(H,21,22)/t13-,18+/m0/s1
• InChIKey: VYFQVSJSZOMVCO-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(2,2-dimethylpropanoyl)-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: 4.254559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1989766
• LogD (pH = 7.4): -0.5294262
• Log P: 2.4661934
• 摩尔折射率: 85.289 cm^3
• 极化性: 33.38361 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.97
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2