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

• ChemBase编号: 604237
• 分子式: C16H19NO5
• 平均质量: 305.32576
• 单一同位素质量: 305.12632271
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCOC)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: COCCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C16H19NO5/c1-21-7-6-14(18)17-8-12-11-4-2-3-5-13(11)22-10-16(12,9-17)15(19)20/h2-5,12H,6-10H2,1H3,(H,19,20)/t12-,16-/m1/s1
• InChIKey: YLWBGLCOKWLZNQ-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.000694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1094875
• LogD (pH = 7.4): -2.759343
• Log P: 0.3993302
• 摩尔折射率: 78.0832 cm^3
• 极化性: 30.441904 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.73
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4