2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase编号: 744281
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: n12c([C@@H]3CN(CC(=O)Nc4sc(nn4)CCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H23N5O2S/c1-2-4-16-20-21-18(26-16)19-15(24)11-22-8-12-7-13(10-22)14-5-3-6-17(25)23(14)9-12/h3,5-6,12-13H,2,4,7-11H2,1H3,(H,19,21,24)/t12-,13+/m1/s1
• InChIKey: BULYUUCQFJQGHP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC传统名: 2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• 别名: 2-[(1S,5S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.302468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.020913327
• LogD (pH = 7.4): 0.719605
• Log P: 0.7429449
• 摩尔折射率: 105.058 cm^3
• 极化性: 37.953957 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.24
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5