(3aS,4aR,9aR)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 199744
• 分子式: C21H33NO4
• 平均质量: 363.49102
• 单一同位素质量: 363.24095854
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CC(OC(C1)C)C
• Canonical SMILES: CC1CN(CC(O1)C)CC1C(=O)O[C@H]2[C@@H]1C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C21H33NO4/c1-12-6-5-7-15-8-17-18(19(23)21(12,15)4)16(20(24)26-17)11-22-9-13(2)25-14(3)10-22/h7,12-14,16-19,23H,5-6,8-11H2,1-4H3/t12?,13?,14?,16?,17-,18-,19?,21-/m1/s1
• InChIKey: AGRFRTKLCPEWTJ-WFNQFESLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4aR,9aR)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aS,4aR,9aR)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-hydroxy-4a,5-dimethyl-3H,3aH,4H,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164255654
• PubChem CID: 16399470

理论计算性质

• Acid pKa: 14.307273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07897376
• LogD (pH = 7.4): 1.6906409
• Log P: 2.0117576
• 摩尔折射率: 100.2968 cm^3
• 极化性: 39.859547 Å^3
• 极化表面积: 59.0 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: Rare Derivatives of Natural Compounds