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

• ChemBase编号: 684122
• 分子式: C16H21NO4
• 平均质量: 291.34224
• 单一同位素质量: 291.14705816
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CCOCC)C(=O)O
• Canonical SMILES: CCOCCN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C16H21NO4/c1-2-20-8-7-17-9-13-12-5-3-4-6-14(12)21-11-16(13,10-17)15(18)19/h3-6,13H,2,7-11H2,1H3,(H,18,19)/t13-,16-/m1/s1
• InChIKey: BAKMBKXTFIRIQY-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(2-ethoxyethyl)-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-(2-ethoxyethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-(2-ethoxyethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.263019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3125247
• LogD (pH = 7.4): -1.3159134
• Log P: -1.3112528
• 摩尔折射率: 78.4513 cm^3
• 极化性: 30.706411 Å^3
• 极化表面积: 59.0 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: 2.13
• LOG S: -5.21
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5