(2S)-2-{3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl}propanamide

• ChemBase编号: 599625
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c12c(ncn(c1=O)[C@H](C(=O)N)C)sc1c2CCCCC1
• Canonical SMILES: C[C@H](n1cnc2c(c1=O)c1CCCCCc1s2)C(=O)N
• InChI: InChI=1S/C14H17N3O2S/c1-8(12(15)18)17-7-16-13-11(14(17)19)9-5-3-2-4-6-10(9)20-13/h7-8H,2-6H2,1H3,(H2,15,18)/t8-/m0/s1
• InChIKey: CPYLHIVMBPVRTQ-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{3-oxo-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-4-yl}propanamide
• IUPAC传统名: (2S)-2-{3-oxo-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-4-yl}propanamide
• 别名: (2S)-2-(4-oxo-6,7,8,9-tetrahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-3(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.379416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1638496
• LogD (pH = 7.4): 2.163922
• Log P: 2.163923
• 摩尔折射率: 78.4838 cm^3
• 极化性: 28.77995 Å^3
• 极化表面积: 75.76 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.88
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 2