N-{2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase编号: 220587
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: n12c([C@@H]3CN(C(=O)CNC(=O)N4Cc5c(c6c([nH]5)cccc6)CC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H27N5O3/c31-23-7-3-6-22-17-10-16(13-30(22)23)12-29(14-17)24(32)11-26-25(33)28-9-8-19-18-4-1-2-5-20(18)27-21(19)15-28/h1-7,16-17,27H,8-15H2,(H,26,33)
• InChIKey: GCVQMOVKGAWJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC传统名: N-{2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

登记号

• PubChem SID: 164276497
• PubChem CID: 42506585

理论计算性质

• Acid pKa: 14.802654
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.121736735
• LogD (pH = 7.4): 0.12173675
• Log P: 0.121736765
• 摩尔折射率: 126.654 cm^3
• 极化性: 48.195675 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 2
• 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