(1S,9R)-11-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 785912
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n12c([C@@H]3CN(C(=O)CSc4nc(n[nH]4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1n[nH]c(n1)SCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H19N5O2S/c1-10-17-16(19-18-10)24-9-15(23)20-6-11-5-12(8-20)13-3-2-4-14(22)21(13)7-11/h2-4,11-12H,5-9H2,1H3,(H,17,18,19)/t11-,12+/m1/s1
• InChIKey: LRTJIAYJLDHXCB-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46864092
• LogD (pH = 7.4): 0.42028013
• Log P: 0.46930894
• 摩尔折射率: 95.8588 cm^3
• 极化性: 34.82842 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.29
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3