(2R,6R)-4-[(1-cyclopropyl-1H-imidazol-5-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: 708985
• 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)cnc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1cncn1C1CC1)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-26-15-4-5-16-17-9-22(8-14-7-21-12-23(14)13-2-3-13)10-20(17,19(24)25)11-27-18(16)6-15/h4-7,12-13,17H,2-3,8-11H2,1H3,(H,24,25)/t17-,20-/m1/s1
• InChIKey: RMXIGURTLLRDRJ-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(1-cyclopropyl-1H-imidazol-5-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-[(3-cyclopropylimidazol-4-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-5-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: 2.9410558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6831822
• LogD (pH = 7.4): -1.4611439
• Log P: -1.4596604
• 摩尔折射率: 98.6752 cm^3
• 极化性: 38.145096 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: 1.09
• LOG S: -4.89
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5