N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 227949
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccc(n(c1=O)C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H32N4O3/c1-17-8-13-21(25(32)28(17)2)24(31)27-20-11-9-18(10-12-20)23(30)26-16-19-6-5-15-29-14-4-3-7-22(19)29/h8-13,19,22H,3-7,14-16H2,1-2H3,(H,26,30)(H,27,31)/t19-,22+/m0/s1
• InChIKey: MZQCAPWRKLKYLO-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-1,6-dimethyl-2-oxopyridine-3-carboxamide

登记号

• PubChem SID: 164283859
• PubChem CID: 71755069

理论计算性质

• Acid pKa: 12.791876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3903029
• LogD (pH = 7.4): -0.056374464
• Log P: 1.9775689
• 摩尔折射率: 129.0703 cm^3
• 极化性: 47.57262 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 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