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

• ChemBase编号: 347019
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CCCn1ncc(c1)C)C(=O)O
• Canonical SMILES: Cc1cnn(c1)CCCN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-14-9-20-22(10-14)8-4-7-21-11-16-15-5-2-3-6-17(15)25-13-19(16,12-21)18(23)24/h2-3,5-6,9-10,16H,4,7-8,11-13H2,1H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: KGUUBOPQJXKPKE-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.8200272
• Log P: -0.81863165
• 摩尔折射率: 105.5582 cm^3
• 极化性: 36.25337 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.046856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8194609

Provided by Chembridge

• Log P: 2.79
• LOG S: -6.14
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1