N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-methoxyphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 227013
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: n1(c(=O)c2c(c(c1)C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1cc(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c2c(c1=O)cccc2
• InChI: InChI=1S/C27H31N3O3/c1-33-25-14-5-4-13-24(25)30-18-22(20-10-2-3-11-21(20)27(30)32)26(31)28-17-19-9-8-16-29-15-7-6-12-23(19)29/h2-5,10-11,13-14,18-19,23H,6-9,12,15-17H2,1H3,(H,28,31)/t19-,23+/m0/s1
• InChIKey: TVPITNPTTHVGCW-WMZHIEFXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-methoxyphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164282923
• PubChem CID: 71754155

理论计算性质

• Acid pKa: 15.218868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.013310916
• LogD (pH = 7.4): 1.3086355
• Log P: 3.3951104
• 摩尔折射率: 129.2739 cm^3
• 极化性: 49.766426 Å^3
• 极化表面积: 61.88 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