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

• ChemBase编号: 704904
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cn1nccc1C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)Cn1nccc1C
• InChI: InChI=1S/C18H19N3O4/c1-12-6-7-19-21(12)9-16(22)20-8-14-13-4-2-3-5-15(13)25-11-18(14,10-20)17(23)24/h2-7,14H,8-11H2,1H3,(H,23,24)/t14-,18-/m1/s1
• InChIKey: UPOSBGCZHQTEES-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8761928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0123384
• LogD (pH = 7.4): -2.5984209
• Log P: 0.4837544
• 摩尔折射率: 100.4824 cm^3
• 极化性: 34.22149 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.45
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3