(2R,6R)-4-[3-(2-methylpropyl)-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: 399334
• 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)c3[nH]nc(c3)CC(C)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C20H23N3O4/c1-12(2)7-13-8-16(22-21-13)18(24)23-9-15-14-5-3-4-6-17(14)27-11-20(15,10-23)19(25)26/h3-6,8,12,15H,7,9-11H2,1-2H3,(H,21,22)(H,25,26)/t15-,20-/m1/s1
• InChIKey: LBVHRYMABDVHKS-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[3-(2-methylpropyl)-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-[5-(2-methylpropyl)-2H-pyrazole-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-[(3-isobutyl-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: 3.627642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.096129976
• LogD (pH = 7.4): -1.36173
• Log P: 1.8449502
• 摩尔折射率: 99.5338 cm^3
• 极化性: 37.682842 Å^3
• 极化表面积: 95.52 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: 2
• Log P: 1.99
• LOG S: -3.59
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4