(2R,6R)-4-[3-(1H-imidazol-1-yl)propyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 385969
• 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)CCCn1cncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)CCCn1cncc1)cccc3
• InChI: InChI=1S/C18H21N3O3/c22-17(23)18-11-21(8-3-7-20-9-6-19-13-20)10-15(18)14-4-1-2-5-16(14)24-12-18/h1-2,4-6,9,13,15H,3,7-8,10-12H2,(H,22,23)/t15-,18-/m1/s1
• InChIKey: SZOJSFCBKRVWLV-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[3-(1H-imidazol-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)-4-[3-(imidazol-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*)-2-[3-(1H-imidazol-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: 3.0924106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.111979
• LogD (pH = 7.4): -1.649374
• Log P: -1.6311567
• 摩尔折射率: 89.4651 cm^3
• 极化性: 34.49794 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.02
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5