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

• ChemBase编号: 576815
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1n(ccn1)CC)C(=O)O
• Canonical SMILES: CCn1ccnc1CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-2-21-8-7-19-16(21)10-20-9-14-13-5-3-4-6-15(13)24-12-18(14,11-20)17(22)23/h3-8,14H,2,9-12H2,1H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: XFGXRPHEQBGZSJ-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.046307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2843157
• LogD (pH = 7.4): -1.3359675
• Log P: -1.280357
• 摩尔折射率: 89.1989 cm^3
• 极化性: 34.495426 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.71
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4