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

• ChemBase编号: 847984
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CN(Cc1ccncc1)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CN(CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C21H23N3O4/c1-23(10-15-6-8-22-9-7-15)12-19(25)24-11-17-16-4-2-3-5-18(16)28-14-21(17,13-24)20(26)27/h2-9,17H,10-14H2,1H3,(H,26,27)/t17-,21-/m1/s1
• InChIKey: HBVBRYKNKATHFE-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{2-[methyl(pyridin-4-ylmethyl)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-[methyl(pyridin-4-ylmethyl)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-methyl-N-(pyridin-4-ylmethyl)glycyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8169634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8737826
• LogD (pH = 7.4): -2.3581245
• Log P: -1.8782727
• 摩尔折射率: 102.8151 cm^3
• 极化性: 39.917675 Å^3
• 极化表面积: 82.97 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: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.47
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5