N-[4-({4-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]piperidin-1-yl}sulfonyl)phenyl]acetamide

• ChemBase编号: 220317
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: S(=O)(=O)(N1CCC(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)CC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H30N4O5S/c1-17(30)26-21-5-7-22(8-6-21)35(33,34)28-11-9-19(10-12-28)25(32)27-14-18-13-20(16-27)23-3-2-4-24(31)29(23)15-18/h2-8,18-20H,9-16H2,1H3,(H,26,30)
• InChIKey: NWIIJUVDBVDRNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]piperidin-1-yl}sulfonyl)phenyl]acetamide
• IUPAC传统名: N-(4-{4-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]piperidin-1-ylsulfonyl}phenyl)acetamide

登记号

• PubChem SID: 164276227
• PubChem CID: 42648609

理论计算性质

• Acid pKa: 13.478728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10912902
• LogD (pH = 7.4): -0.1091164
• Log P: -0.10911589
• 摩尔折射率: 135.1047 cm^3
• 极化性: 50.868355 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds