(3S,7S)-5-(2-ethylpyrimidine-5-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 831051
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: [C@@]12(CN(C(=O)c3cnc(nc3)CC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C20H21N3O4/c1-2-17-21-8-14(9-22-17)18(24)23-10-15-11-27-16-6-4-3-5-13(16)7-20(15,12-23)19(25)26/h3-6,8-9,15H,2,7,10-12H2,1H3,(H,25,26)/t15-,20+/m0/s1
• InChIKey: QAPHLRRADRDMQM-MGPUTAFESA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2-ethylpyrimidine-5-carbonyl)-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-ethylpyrimidine-5-carbonyl)-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-ethylpyrimidin-5-yl)carbonyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.4626524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28367236
• LogD (pH = 7.4): -1.6822354
• Log P: 1.7480342
• 摩尔折射率: 98.1727 cm^3
• 极化性: 37.245636 Å^3
• 极化表面积: 92.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.88
• 极化表面积: 92.62 Å^2