N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(4-methoxyphenoxy)acetamido]benzamide

• ChemBase编号: 228192
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N12[C@@H]([C@H](CNC(=O)c3ccc(NC(=O)COc4ccc(cc4)OC)cc3)CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)OCC(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H33N3O4/c1-32-22-11-13-23(14-12-22)33-18-25(30)28-21-9-7-19(8-10-21)26(31)27-17-20-5-4-16-29-15-3-2-6-24(20)29/h7-14,20,24H,2-6,15-18H2,1H3,(H,27,31)(H,28,30)/t20-,24+/m0/s1
• InChIKey: SWNACPXGMBBQDV-GBXCKJPGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(4-methoxyphenoxy)acetamido]benzamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(4-methoxyphenoxy)acetamido]benzamide

登记号

• PubChem SID: 164284102
• PubChem CID: 71755308

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28430232
• LogD (pH = 7.4): 1.0495389
• Log P: 3.0836017
• 摩尔折射率: 129.3039 cm^3
• 极化性: 49.312954 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.329769

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds