4-[(4aS,8aS)-4a-hydroxy-decahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one

• ChemBase编号: 226487
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C1(C(=O)N2C[C@H]3[C@](CC2)(O)CCCC3)C(N(C(=O)C1)C)c1ccccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1c1ccccc1)C)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C21H28N2O3/c1-22-18(24)13-17(19(22)15-7-3-2-4-8-15)20(25)23-12-11-21(26)10-6-5-9-16(21)14-23/h2-4,7-8,16-17,19,26H,5-6,9-14H2,1H3/t16-,17?,19?,21-/m0/s1
• InChIKey: REZBKXLWJJWOSH-FFBSJQTRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,8aS)-4a-hydroxy-decahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one
• IUPAC传统名: 4-[(4aS,8aS)-4a-hydroxy-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one

登记号

• PubChem SID: 164282397
• PubChem CID: 71753652

理论计算性质

• Acid pKa: 14.470225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0286931
• LogD (pH = 7.4): 1.0286934
• Log P: 1.0286934
• 摩尔折射率: 99.2406 cm^3
• 极化性: 38.802513 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