(2R,6R)-4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 380303
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1n[nH]c(c1)C(C)(C)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1n[nH]c(c1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C21H27N3O4/c1-20(2,3)18-7-13(22-23-18)9-24-10-16-15-6-5-14(27-4)8-17(15)28-12-21(16,11-24)19(25)26/h5-8,16H,9-12H2,1-4H3,(H,22,23)(H,25,26)/t16-,21-/m1/s1
• InChIKey: XUASZYXWWHQWJT-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-11-methoxy-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-tert-butyl-1H-pyrazol-3-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6835368
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.20136477
• LogD (pH = 7.4): -0.2705263
• Log P: -0.20187105
• 摩尔折射率: 105.4436 cm^3
• 极化性: 40.69606 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.94
• LOG S: -6.59
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5