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

• ChemBase编号: 398420
• 分子式: C17H23NO6
• 平均质量: 337.36762
• 单一同位素质量: 337.15253746
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)CCOCCO)C(=O)O
• Canonical SMILES: OCCOCCN1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O
• InChI: InChI=1S/C17H23NO6/c1-22-12-2-3-13-14-9-18(4-6-23-7-5-19)10-17(14,16(20)21)11-24-15(13)8-12/h2-3,8,14,19H,4-7,9-11H2,1H3,(H,20,21)/t14-,17-/m1/s1
• InChIKey: WJWKARAGTOAIIA-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(2-hydroxyethoxy)ethyl]-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-[2-(2-hydroxyethoxy)ethyl]-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-(2-hydroxyethoxy)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: 2.9562216
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.516166
• LogD (pH = 7.4): -2.5258656
• Log P: -2.5157623
• 摩尔折射率: 86.4582 cm^3
• 极化性: 33.901474 Å^3
• 极化表面积: 88.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.67
• LOG S: -4.3
• 极化表面积: 88.46 Å^2
• 可自由旋转的化学键: 7