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

• ChemBase编号: 383237
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1c(n(nc1CC)C)Cl)C(=O)O
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)Cl)C
• InChI: InChI=1S/C19H22ClN3O3/c1-3-15-13(17(20)22(2)21-15)8-23-9-14-12-6-4-5-7-16(12)26-11-19(14,10-23)18(24)25/h4-7,14H,3,8-11H2,1-2H3,(H,24,25)/t14-,19-/m1/s1
• InChIKey: YNHGIJVFBXTWGM-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.103137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.317047
• LogD (pH = 7.4): -0.336222
• Log P: -0.31663954
• 摩尔折射率: 110.1995 cm^3
• 极化性: 38.18452 Å^3
• 极化表面积: 67.59 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: 3.19
• LOG S: -6.74
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4