N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide

• ChemBase编号: 227634
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)CCC1=O)c1ccc(C(=O)Nc2ccc(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccc(cc1)N1C(=O)CCC1=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H32N4O4/c33-25-14-15-26(34)32(25)23-12-8-20(9-13-23)28(36)30-22-10-6-19(7-11-22)27(35)29-18-21-4-3-17-31-16-2-1-5-24(21)31/h6-13,21,24H,1-5,14-18H2,(H,29,35)(H,30,36)/t21-,24+/m0/s1
• InChIKey: GVXSREFKHRCEHX-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide

登记号

• PubChem SID: 164283544
• PubChem CID: 71754758

理论计算性质

• Acid pKa: 11.327614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8744243
• LogD (pH = 7.4): 0.4594245
• Log P: 2.3676567
• 摩尔折射率: 138.4468 cm^3
• 极化性: 52.162876 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6
• 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