(2R,6R)-4-[(5-methylfuran-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 494742
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1oc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H19NO4/c1-12-6-7-13(23-12)8-19-9-15-14-4-2-3-5-16(14)22-11-18(15,10-19)17(20)21/h2-7,15H,8-11H2,1H3,(H,20,21)/t15-,18-/m1/s1
• InChIKey: QJDHCFSDEIYFKJ-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(5-methyl-2-furyl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4894693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6393542
• LogD (pH = 7.4): -0.6395565
• Log P: -0.6370655
• 摩尔折射率: 84.8124 cm^3
• 极化性: 32.71104 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.09
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 3