(2R,6R)-4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 747152
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(nn(c3)CCC)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C20H23N3O4/c1-3-8-23-9-15(13(2)21-23)18(24)22-10-16-14-6-4-5-7-17(14)27-12-20(16,11-22)19(25)26/h4-7,9,16H,3,8,10-12H2,1-2H3,(H,25,26)/t16-,20-/m1/s1
• InChIKey: UZLDDRCNZPUAHO-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-(3-methyl-1-propylpyrazole-4-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6822095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20028648
• LogD (pH = 7.4): -1.6887277
• Log P: 1.500749
• 摩尔折射率: 110.3684 cm^3
• 极化性: 37.60376 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.69
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4