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

• ChemBase编号: 226961
• 分子式: C26H28ClN3O2
• 平均质量: 449.97242
• 单一同位素质量: 449.18700483
• SMILES: c1(cn(c(=O)c2c1cccc2)c1ccc(cc1)Cl)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Clc1ccc(cc1)n1cc(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c2c(c1=O)cccc2
• InChI: InChI=1S/C26H28ClN3O2/c27-19-10-12-20(13-11-19)30-17-23(21-7-1-2-8-22(21)26(30)32)25(31)28-16-18-6-5-15-29-14-4-3-9-24(18)29/h1-2,7-8,10-13,17-18,24H,3-6,9,14-16H2,(H,28,31)/t18-,24+/m0/s1
• InChIKey: LZZAOCRBQCFRGS-MHECFPHRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282871
• PubChem CID: 71754105

理论计算性质

• Acid pKa: 14.696005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7750268
• LogD (pH = 7.4): 2.0703516
• Log P: 4.1568265
• 摩尔折射率: 127.6155 cm^3
• 极化性: 49.10569 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 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