(3S,7S)-5-(2-amino-6-methylpyrimidin-4-yl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 597810
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: [C@@]12(CN(c3nc(nc(c3)C)N)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Cc1cc(nc(n1)N)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C18H20N4O3/c1-11-6-15(21-17(19)20-11)22-8-13-9-25-14-5-3-2-4-12(14)7-18(13,10-22)16(23)24/h2-6,13H,7-10H2,1H3,(H,23,24)(H2,19,20,21)/t13-,18+/m0/s1
• InChIKey: OWADRXJJRIOWOD-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2-amino-6-methylpyrimidin-4-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-(2-amino-6-methylpyrimidin-4-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(2-amino-6-methylpyrimidin-4-yl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8224626
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.1760545
• LogD (pH = 7.4): -0.2670725
• Log P: -0.182755
• 摩尔折射率: 94.0296 cm^3
• 极化性: 34.828087 Å^3
• 极化表面积: 101.57 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: 2.33
• LOG S: -3.28
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 2