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

• ChemBase编号: 703970
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: [C@@]12(CN(c3nc(nc(c3)N)N)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Nc1nc(N)nc(c1)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C17H19N5O3/c18-13-5-14(21-16(19)20-13)22-7-11-8-25-12-4-2-1-3-10(12)6-17(11,9-22)15(23)24/h1-5,11H,6-9H2,(H,23,24)(H4,18,19,20,21)/t11-,17+/m0/s1
• InChIKey: ORFPMKPDTSFRPT-APPDUMDISA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2,6-diaminopyrimidin-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-(2,6-diaminopyrimidin-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-(2,6-diaminopyrimidin-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: 3.7724059
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.5643115
• LogD (pH = 7.4): -0.98769337
• Log P: -0.54834485
• 摩尔折射率: 94.452 cm^3
• 极化性: 34.223343 Å^3
• 极化表面积: 127.59 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: 5
• 质子供体: 3
• Log P: 1.45
• LOG S: -2.53
• 极化表面积: 127.59 Å^2
• 可自由旋转的化学键: 2