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

• ChemBase编号: 864346
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CCCn1nnnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)CCCn1cnnn1)cccc3
• InChI: InChI=1S/C16H19N5O3/c22-15(23)16-9-20(6-3-7-21-11-17-18-19-21)8-13(16)12-4-1-2-5-14(12)24-10-16/h1-2,4-5,11,13H,3,6-10H2,(H,22,23)/t13-,16-/m1/s1
• InChIKey: YRDJWPWQTCHEKZ-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[3-(1H-1,2,3,4-tetrazol-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-(1,2,3,4-tetrazol-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-tetrazol-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: 2.8855424
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3808367
• LogD (pH = 7.4): -2.382956
• Log P: -2.3803213
• 摩尔折射率: 99.0902 cm^3
• 极化性: 32.805336 Å^3
• 极化表面积: 93.37 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: 7
• 质子供体: 1
• Log P: 1.57
• LOG S: -5.01
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5