(2R,6R)-10-methoxy-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: 460368
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)CCCn1ncc(c1)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)CCCn1ncc(c1)C)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-14-9-21-23(10-14)8-4-7-22-11-16-15-5-3-6-17(26-2)18(15)27-13-20(16,12-22)19(24)25/h3,5-6,9-10,16H,4,7-8,11-13H2,1-2H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: PYBGVRGPFQMFIV-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-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)-10-methoxy-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*)-6-methoxy-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

• Acid pKa: 2.9371884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.97678566
• LogD (pH = 7.4): -0.97925836
• Log P: -0.97619486
• 摩尔折射率: 112.0214 cm^3
• 极化性: 38.7884 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -6.21
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6