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

• ChemBase编号: 488445
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C14H17NO4/c16-6-5-15-7-11-10-3-1-2-4-12(10)19-9-14(11,8-15)13(17)18/h1-4,11,16H,5-9H2,(H,17,18)/t11-,14-/m1/s1
• InChIKey: DPADFZIXVHGYQA-BXUZGUMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1238508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3118966
• LogD (pH = 7.4): -2.3178456
• Log P: -2.31107
• 摩尔折射率: 68.9515 cm^3
• 极化性: 26.966255 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -4.54
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3