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

• ChemBase编号: 336125
• 分子式: C15H19NO5
• 平均质量: 293.31506
• 单一同位素质量: 293.12632271
• SMILES: [C@@]12([C@H](CN(C1)C(CO)CO)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OCC(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CO
• InChI: InChI=1S/C15H19NO5/c17-6-10(7-18)16-5-12-11-3-1-2-4-13(11)21-9-15(12,8-16)14(19)20/h1-4,10,12,17-18H,5-9H2,(H,19,20)/t12-,15-/m1/s1
• InChIKey: LLFSRYKETVOWJH-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0845432
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9418597
• LogD (pH = 7.4): -2.9506056
• Log P: -2.9411976
• 摩尔折射率: 74.914 cm^3
• 极化性: 29.45586 Å^3
• 极化表面积: 90.23 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: 3
• Log P: 1.76
• LOG S: -4.91
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 4