(2R,6R)-4-[(1-ethyl-3,5-dimethyl-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: 760614
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1c(n(nc1C)CC)C)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O3/c1-4-23-14(3)16(13(2)21-23)9-22-10-17-15-7-5-6-8-18(15)26-12-20(17,11-22)19(24)25/h5-8,17H,4,9-12H2,1-3H3,(H,24,25)/t17-,20-/m1/s1
• InChIKey: NRCVTRPSTUPUJW-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(1-ethyl-3,5-dimethyl-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-[(1-ethyl-3,5-dimethylpyrazol-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-[(1-ethyl-3,5-dimethyl-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

• 里宾斯基五规则: true
• Acid pKa: 3.1860723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7827736
• LogD (pH = 7.4): -0.7839171
• Log P: -0.781594
• 摩尔折射率: 110.665 cm^3
• 极化性: 38.007137 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -6.21
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4