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

• ChemBase编号: 722862
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: [C@@]12(CN(C(=O)c3c(=O)[nH]c(nc3)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H19N3O5/c1-11-20-7-14(16(23)21-11)17(24)22-8-13-9-27-15-5-3-2-4-12(15)6-19(13,10-22)18(25)26/h2-5,7,13H,6,8-10H2,1H3,(H,25,26)(H,20,21,23)/t13-,19+/m0/s1
• InChIKey: URVUPEVJTDSYSF-ORAYPTAESA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2-methyl-6-oxo-1,6-dihydropyrimidine-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-methyl-4-oxo-3H-pyrimidine-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-methyl-6-oxo-1,6-dihydropyrimidin-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

• Acid pKa: 3.8229156
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7120677
• LogD (pH = 7.4): -3.2928689
• Log P: -0.031838227
• 摩尔折射率: 94.3669 cm^3
• 极化性: 36.265575 Å^3
• 极化表面积: 108.3 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: 2
• Log P: 0.26
• LOG S: -3.42
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 2