2-[(2S)-1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 226037
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C(C)C
• Canonical SMILES: CC([C@H](N1Cc2c(C1=O)cccc2)C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C22H30N2O3/c1-15(2)19(24-13-16-7-3-4-9-18(16)20(24)25)21(26)23-12-11-22(27)10-6-5-8-17(22)14-23/h3-4,7,9,15,17,19,27H,5-6,8,10-14H2,1-2H3/t17-,19-,22-/m0/s1
• InChIKey: QYZKWUCZZPOUAN-JLMWRMLUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-[(2S)-1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

登记号

• PubChem SID: 164281947
• PubChem CID: 71692021

理论计算性质

• Acid pKa: 14.40362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1784427
• LogD (pH = 7.4): 2.1784427
• Log P: 2.1784427
• 摩尔折射率: 104.7758 cm^3
• 极化性: 40.424355 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 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