(2R,6R)-4-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-6-carboxylic acid

• ChemBase编号: 726360
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C[C@@]2([C@H](C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)C(=O)c1c(C)cc(n(c1=O)C)C)cccc3
• InChI: InChI=1S/C21H22N2O5/c1-12-8-13(2)22(3)18(24)17(12)19(25)23-9-15-14-6-4-5-7-16(14)28-11-21(15,10-23)20(26)27/h4-8,15H,9-11H2,1-3H3,(H,26,27)/t15-,21-/m1/s1
• InChIKey: PSACLZPBZORYBV-QVKFZJNVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(1,4,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9398608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73432636
• LogD (pH = 7.4): -2.359557
• Log P: 0.83299977
• 摩尔折射率: 103.4041 cm^3
• 极化性: 38.932514 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 1.84
• LOG S: -3.56
• 极化表面积: 88.84 Å^2
• 可自由旋转的化学键: 2