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

• ChemBase编号: 589193
• 分子式: C16H21NO5
• 平均质量: 307.34164
• 单一同位素质量: 307.14197278
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O
• InChI: InChI=1S/C16H21NO5/c1-20-6-5-17-8-13-12-4-3-11(21-2)7-14(12)22-10-16(13,9-17)15(18)19/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,18,19)/t13-,16-/m1/s1
• InChIKey: ROOPSGGXENANRB-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-(2-methoxyethyl)-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)-11-methoxy-4-(2-methoxyethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-7-methoxy-2-(2-methoxyethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0145297
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8262804
• LogD (pH = 7.4): -1.8333962
• Log P: -1.8257068
• 摩尔折射率: 80.1659 cm^3
• 极化性: 31.410753 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.7
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5