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

• ChemBase编号: 456418
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1cnc(nc1)N1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1cnc(nc1)N1CCCCC1)cccc3
• InChI: InChI=1S/C22H26N4O3/c27-20(28)22-14-25(13-18(22)17-6-2-3-7-19(17)29-15-22)12-16-10-23-21(24-11-16)26-8-4-1-5-9-26/h2-3,6-7,10-11,18H,1,4-5,8-9,12-15H2,(H,27,28)/t18-,22-/m1/s1
• InChIKey: BNHJRMYFMOJWJC-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{[2-(piperidin-1-yl)pyrimidin-5-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-{[2-(piperidin-1-yl)pyrimidin-5-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-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6926668
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1831288
• LogD (pH = 7.4): -0.19791952
• Log P: -0.18317513
• 摩尔折射率: 110.4527 cm^3
• 极化性: 41.905025 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.89
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4