(2R,6R)-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 546212
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1n(cnn1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1nncn1C(C)C)cccc3
• InChI: InChI=1S/C18H22N4O3/c1-12(2)22-11-19-20-16(22)8-21-7-14-13-5-3-4-6-15(13)25-10-18(14,9-21)17(23)24/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,24)/t14-,18-/m1/s1
• InChIKey: HCFVJCDTVNVSRZ-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-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-[(4-isopropyl-1,2,4-triazol-3-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-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0308673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8941008
• LogD (pH = 7.4): -2.001103
• Log P: -1.8956256
• 摩尔折射率: 93.8339 cm^3
• 极化性: 35.4741 Å^3
• 极化表面积: 80.48 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: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.71
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4