(2R,6R)-4-(1H-pyrazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 717347
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: [C@@]12([C@H](CN(C(=O)c3n[nH]cc3)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)c1cc[nH]n1
• InChI: InChI=1S/C16H15N3O4/c20-14(12-5-6-17-18-12)19-7-11-10-3-1-2-4-13(10)23-9-16(11,8-19)15(21)22/h1-6,11H,7-9H2,(H,17,18)(H,21,22)/t11-,16-/m1/s1
• InChIKey: CCXHIUWJXCMVLW-BDJLRTHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.631174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.984859
• LogD (pH = 7.4): -2.451861
• Log P: 0.8806477
• 摩尔折射率: 80.9163 cm^3
• 极化性: 30.441093 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.9
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 2