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

• ChemBase编号: 551919
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: [C@@]12(CN(c3c(nccn3)N(C)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2COc2c(C1)cccc2)c1nccnc1N(C)C
• InChI: InChI=1S/C19H22N4O3/c1-22(2)16-17(21-8-7-20-16)23-10-14-11-26-15-6-4-3-5-13(15)9-19(14,12-23)18(24)25/h3-8,14H,9-12H2,1-2H3,(H,24,25)/t14-,19+/m0/s1
• InChIKey: XOPGZYIKRXZRFQ-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(dimethylamino)pyrazin-2-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-[3-(dimethylamino)pyrazin-2-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-[3-(dimethylamino)pyrazin-2-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: 3.9126213
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5754186
• LogD (pH = 7.4): -1.0268553
• Log P: 1.9878286
• 摩尔折射率: 98.5557 cm^3
• 极化性: 36.73969 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.79
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3