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

• ChemBase编号: 344051
• 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)c3nc(nc(c3)C)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C20H21N3O4/c1-12-7-16(22-13(2)21-12)18(24)23-9-15-10-27-17-6-4-3-5-14(17)8-20(15,11-23)19(25)26/h3-7,15H,8-11H2,1-2H3,(H,25,26)/t15-,20+/m0/s1
• InChIKey: UEDNZAMNZSLLHE-MGPUTAFESA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2,6-dimethylpyrimidine-4-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-(2,6-dimethylpyrimidine-4-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-[(2,6-dimethylpyrimidin-4-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

• Acid pKa: 3.70964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.115270026
• LogD (pH = 7.4): -1.6551797
• Log P: 1.5716357
• 摩尔折射率: 97.7653 cm^3
• 极化性: 37.174694 Å^3
• 极化表面积: 92.62 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.32
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 2