(3S,7S)-5-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-triene-3-carboxylic acid

• ChemBase编号: 429333
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1C[C@]2([C@@H](C1)COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(c1cc(n(c1C)C)C)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-13-8-17(14(2)22(13)3)19(24)23-10-16-11-27-18-7-5-4-6-15(18)9-21(16,12-23)20(25)26/h4-8,16H,9-12H2,1-3H3,(H,25,26)/t16-,21+/m0/s1
• InChIKey: JGXCQUUSCXFCQJ-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-(1,2,5-trimethylpyrrole-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]-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: 4.188331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8937742
• LogD (pH = 7.4): -0.8178513
• Log P: 2.223514
• 摩尔折射率: 102.212 cm^3
• 极化性: 38.400112 Å^3
• 极化表面积: 71.77 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: 2.28
• LOG S: -3.83
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2