(2R,6R)-4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-6-carboxylic acid

• ChemBase编号: 557665
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N2C[C@@]3([C@H](C2)c2c(OC3)cccc2)C(=O)O)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-4-23-13(2)9-16(14(23)3)19(24)22-10-17-15-7-5-6-8-18(15)27-12-21(17,11-22)20(25)26/h5-9,17H,4,10-12H2,1-3H3,(H,25,26)/t17-,21-/m1/s1
• InChIKey: NBHQFXXNCCUKIN-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.023109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7627911
• LogD (pH = 7.4): -0.89556414
• Log P: 2.2501042
• 摩尔折射率: 102.3044 cm^3
• 极化性: 38.399223 Å^3
• 极化表面积: 71.77 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.16
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 3