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

• ChemBase编号: 581704
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1n(C2CC2)ccn1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1nccn1C1CC1)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-26-14-4-5-15-16-9-22(10-18-21-6-7-23(18)13-2-3-13)11-20(16,19(24)25)12-27-17(15)8-14/h4-8,13,16H,2-3,9-12H2,1H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: KUECZAHFRKTFBZ-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-11-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-[(1-cyclopropylimidazol-2-yl)methyl]-11-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-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8955553
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3216712
• LogD (pH = 7.4): -1.3881112
• Log P: -1.3183745
• 摩尔折射率: 98.1247 cm^3
• 极化性: 38.145916 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: 2.03
• LOG S: -5.7
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5