(2R,6R)-4-{2-[benzyl(methyl)amino]acetyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 765885
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CN(Cc1ccccc1)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CN(CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-23(11-16-7-3-2-4-8-16)13-20(25)24-12-18-17-9-5-6-10-19(17)28-15-22(18,14-24)21(26)27/h2-10,18H,11-15H2,1H3,(H,26,27)/t18-,22-/m1/s1
• InChIKey: UUNNJEALHNFMBO-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{2-[benzyl(methyl)amino]acetyl}-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-[benzyl(methyl)amino]acetyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-(N-benzyl-N-methylglycyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7129006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7392734
• LogD (pH = 7.4): -0.98913205
• Log P: -0.74611115
• 摩尔折射率: 104.972 cm^3
• 极化性: 40.802326 Å^3
• 极化表面积: 70.08 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: 3.58
• LOG S: -5.03
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5