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

• ChemBase编号: 766299
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: [C@@]12(CN(c3c(C(C)C)cncn3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2COc2c(C1)cccc2)c1ncncc1C(C)C
• InChI: InChI=1S/C20H23N3O3/c1-13(2)16-8-21-12-22-18(16)23-9-15-10-26-17-6-4-3-5-14(17)7-20(15,11-23)19(24)25/h3-6,8,12-13,15H,7,9-11H2,1-2H3,(H,24,25)/t15-,20+/m0/s1
• InChIKey: OAZZSBWEXIBTQO-MGPUTAFESA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[5-(propan-2-yl)pyrimidin-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-(5-isopropylpyrimidin-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-(5-isopropylpyrimidin-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: 3.8677135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6223438
• LogD (pH = 7.4): 0.09307647
• Log P: 2.0229986
• 摩尔折射率: 98.9825 cm^3
• 极化性: 37.347843 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.02
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3