(2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-phenyl-2-(pyridin-3-ylformamido)propanamide

• ChemBase编号: 220726
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: C(=O)(N[C@H](C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)Cc1ccccc1)c1cnccc1
• Canonical SMILES: O=C([C@@H](NC(=O)c1cccnc1)Cc1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H32N4O2/c30-24(21-10-6-13-26-17-21)28-22(16-19-8-2-1-3-9-19)25(31)27-18-20-11-7-15-29-14-5-4-12-23(20)29/h1-3,6,8-10,13,17,20,22-23H,4-5,7,11-12,14-16,18H2,(H,27,31)(H,28,30)/t20-,22-,23+/m0/s1
• InChIKey: CDBYDKQINCMZHD-ACIOBRDBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-phenyl-2-(pyridin-3-ylformamido)propanamide
• IUPAC传统名: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-phenyl-2-(pyridin-3-ylformamido)propanamide

登记号

• PubChem SID: 164276636
• PubChem CID: 42506756

理论计算性质

• Acid pKa: 13.867612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.98947597
• LogD (pH = 7.4): 0.33508822
• Log P: 2.388794
• 摩尔折射率: 121.7751 cm^3
• 极化性: 47.075497 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds