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

• ChemBase编号: 597396
• 分子式: C16H21NO6
• 平均质量: 323.34104
• 单一同位素质量: 323.1368874
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(CO)CO)C(=O)O
• Canonical SMILES: OCC(N1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O)CO
• InChI: InChI=1S/C16H21NO6/c1-22-11-2-3-12-13-5-17(10(6-18)7-19)8-16(13,15(20)21)9-23-14(12)4-11/h2-4,10,13,18-19H,5-9H2,1H3,(H,20,21)/t13-,16-/m1/s1
• InChIKey: ZLSMLMMZOLQZKK-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(1,3-dihydroxypropan-2-yl)-11-methoxy-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)-11-methoxy-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]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9238482
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.099218
• LogD (pH = 7.4): -3.1122265
• Log P: -3.0989575
• 摩尔折射率: 81.3772 cm^3
• 极化性: 32.003494 Å^3
• 极化表面积: 99.46 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: 3
• Log P: 1.55
• LOG S: -4.95
• 极化表面积: 99.46 Å^2
• 可自由旋转的化学键: 5