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

• ChemBase编号: 683604
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)CC#CCC)C(=O)O
• Canonical SMILES: CCC#CCN1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O
• InChI: InChI=1S/C18H21NO4/c1-3-4-5-8-19-10-15-14-7-6-13(22-2)9-16(14)23-12-18(15,11-19)17(20)21/h6-7,9,15H,3,8,10-12H2,1-2H3,(H,20,21)/t15-,18-/m1/s1
• InChIKey: JSZYTJIRVSFJCR-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.026228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26789212
• LogD (pH = 7.4): -0.29622033
• Log P: -0.26791686
• 摩尔折射率: 86.8044 cm^3
• 极化性: 33.272648 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.26
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5