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

• ChemBase编号: 561630
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCCn1ncnc1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCCn1cncn1
• InChI: InChI=1S/C18H20N4O4/c23-16(6-3-7-22-12-19-11-20-22)21-8-14-13-4-1-2-5-15(13)26-10-18(14,9-21)17(24)25/h1-2,4-5,11-12,14H,3,6-10H2,(H,24,25)/t14-,18-/m1/s1
• InChIKey: VWVLOWMOIATYLB-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8522773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3897069
• LogD (pH = 7.4): -2.9674387
• Log P: 0.14560007
• 摩尔折射率: 103.9612 cm^3
• 极化性: 35.284218 Å^3
• 极化表面积: 97.55 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: 0.96
• LOG S: -2.62
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5