6-chloro-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: 220680
• 分子式: C25H26ClN5O3
• 平均质量: 479.95864
• 单一同位素质量: 479.1724174
• SMILES: n12c([C@@H]3CN(C(=O)CNC(=O)N4Cc5c(c6c([nH]5)ccc(c6)Cl)CC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc2c(c1)c1CCN(Cc1[nH]2)C(=O)NCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H26ClN5O3/c26-17-4-5-20-19(9-17)18-6-7-29(14-21(18)28-20)25(34)27-10-24(33)30-11-15-8-16(13-30)22-2-1-3-23(32)31(22)12-15/h1-5,9,15-16,28H,6-8,10-14H2,(H,27,34)
• InChIKey: PIOMJMDKICJAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-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: 6-chloro-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: 164276590
• PubChem CID: 42506702

理论计算性质

• Acid pKa: 14.268725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.72578144
• LogD (pH = 7.4): 0.7257814
• Log P: 0.72578144
• 摩尔折射率: 131.4588 cm^3
• 极化性: 50.077568 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