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

• ChemBase编号: 558543
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C(N)(C)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(C(N)(C)C)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C16H20N2O4/c1-15(2,17)13(19)18-7-11-10-5-3-4-6-12(10)22-9-16(11,8-18)14(20)21/h3-6,11H,7-9,17H2,1-2H3,(H,20,21)/t11-,16-/m1/s1
• InChIKey: HCRFJANKOPFYHC-BDJLRTHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8178847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8552502
• LogD (pH = 7.4): -1.8708211
• Log P: -1.8508505
• 摩尔折射率: 79.4973 cm^3
• 极化性: 31.242992 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.67
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 2