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

• ChemBase编号: 227008
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: c1(cn(c(=O)c2c1cccc2)CCc1ccc(cc1)OC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)CCn1cc(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c2c(c1=O)cccc2
• InChI: InChI=1S/C29H35N3O3/c1-35-23-13-11-21(12-14-23)15-18-32-20-26(24-8-2-3-9-25(24)29(32)34)28(33)30-19-22-7-6-17-31-16-5-4-10-27(22)31/h2-3,8-9,11-14,20,22,27H,4-7,10,15-19H2,1H3,(H,30,33)/t22-,27+/m0/s1
• InChIKey: QGNMBSALESQZNW-WXVAWEFUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282918
• PubChem CID: 71754150

理论计算性质

• Acid pKa: 15.379136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36842832
• LogD (pH = 7.4): 1.6638106
• Log P: 3.7502863
• 摩尔折射率: 138.8639 cm^3
• 极化性: 53.269245 Å^3
• 极化表面积: 61.88 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: Derivatives & analogs of Natural Compounds