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

• ChemBase编号: 468634
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: [C@@]12(CN(C(=O)c3cnc(nc3)NC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C19H20N4O4/c1-20-18-21-7-13(8-22-18)16(24)23-9-14-10-27-15-5-3-2-4-12(15)6-19(14,11-23)17(25)26/h2-5,7-8,14H,6,9-11H2,1H3,(H,25,26)(H,20,21,22)/t14-,19+/m0/s1
• InChIKey: QHNIQMYNLJDXIK-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(methylamino)pyrimidine-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-(methylamino)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-(methylamino)pyrimidin-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: 3.4870956
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2727885
• LogD (pH = 7.4): -2.635545
• Log P: 0.58769554
• 摩尔折射率: 99.0612 cm^3
• 极化性: 36.64527 Å^3
• 极化表面积: 104.65 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: 6
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.19
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 3