(2R,6R)-4-[2-(1H-imidazol-1-yl)ethyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 516097
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)CCn1cncc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)CCn1cncc1)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-24-15-4-2-3-13-14-9-21(8-7-20-6-5-19-12-20)10-18(14,17(22)23)11-25-16(13)15/h2-6,12,14H,7-11H2,1H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: NYLGGPHTSAJRTD-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(1H-imidazol-1-yl)ethyl]-10-methoxy-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-(imidazol-1-yl)ethyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[2-(1H-imidazol-1-yl)ethyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9460626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2277777
• LogD (pH = 7.4): -1.7191626
• Log P: -1.730082
• 摩尔折射率: 91.0629 cm^3
• 极化性: 35.20005 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.27
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5