(2R,6R)-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 422960
• 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)c3n(nc(c3)CCC)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C20H23N3O4/c1-3-6-13-9-16(22(2)21-13)18(24)23-10-15-14-7-4-5-8-17(14)27-12-20(15,11-23)19(25)26/h4-5,7-9,15H,3,6,10-12H2,1-2H3,(H,25,26)/t15-,20-/m1/s1
• InChIKey: VLLKGLVLGPYHDR-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(1-methyl-3-propyl-1H-pyrazole-5-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-(2-methyl-5-propylpyrazole-3-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-[(1-methyl-3-propyl-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: 3.686188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0061434014
• LogD (pH = 7.4): -1.4996178
• Log P: 1.7022046
• 摩尔折射率: 110.2012 cm^3
• 极化性: 37.604965 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: 1.49
• LOG S: -3.17
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4