(2R,6R)-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-6-carboxylic acid

• ChemBase编号: 762977
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1C[C@@]2([C@H](C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cc(nn1C)C(C)C)cccc3
• InChI: InChI=1S/C20H23N3O4/c1-12(2)15-8-16(22(3)21-15)18(24)23-9-14-13-6-4-5-7-17(13)27-11-20(14,10-23)19(25)26/h4-8,12,14H,9-11H2,1-3H3,(H,25,26)/t14-,20-/m1/s1
• InChIKey: VKKOROPSDZLZFT-JLTOFOAXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-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-(5-isopropyl-2-methylpyrazole-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-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6224241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.031254627
• LogD (pH = 7.4): -1.4247924
• Log P: 1.7938064
• 摩尔折射率: 110.1747 cm^3
• 极化性: 37.60467 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.01
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3