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

• ChemBase编号: 353929
• 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(C1)C(=O)CCn1nc(cc1C)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCn1nc(cc1C)C
• InChI: InChI=1S/C20H23N3O4/c1-13-9-14(2)23(21-13)8-7-18(24)22-10-16-15-5-3-4-6-17(15)27-12-20(16,11-22)19(25)26/h3-6,9,16H,7-8,10-12H2,1-2H3,(H,25,26)/t16-,20-/m1/s1
• InChIKey: VXSDTNPLYYTASG-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-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-(3,5-dimethylpyrazol-1-yl)propanoyl]-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-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.856301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7985944
• LogD (pH = 7.4): -2.3001814
• Log P: 0.44133264
• 摩尔折射率: 109.7733 cm^3
• 极化性: 37.809235 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: 2.69
• LOG S: -4.19
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4