4-[(4aS,8aS)-4a-hydroxy-decahydroisoquinoline-2-carbonyl]-2-(propan-2-yl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 225951
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(c1cn(C(C)C)c(=O)c2c1cccc2)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C22H28N2O3/c1-15(2)24-14-19(17-8-3-4-9-18(17)21(24)26)20(25)23-12-11-22(27)10-6-5-7-16(22)13-23/h3-4,8-9,14-16,27H,5-7,10-13H2,1-2H3/t16-,22-/m0/s1
• InChIKey: NFAOHKZHRZIDDG-AOMKIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,8aS)-4a-hydroxy-decahydroisoquinoline-2-carbonyl]-2-(propan-2-yl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[(4aS,8aS)-4a-hydroxy-octahydroisoquinoline-2-carbonyl]-2-isopropylisoquinolin-1-one

登记号

• PubChem SID: 164281861
• PubChem CID: 71691949

理论计算性质

• Acid pKa: 14.470193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0338428
• LogD (pH = 7.4): 2.034107
• Log P: 2.0341105
• 摩尔折射率: 105.2164 cm^3
• 极化性: 40.25003 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 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