(3aR,5S,8aR,9aR)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 212685
• 分子式: C21H33NO3
• 平均质量: 347.49162
• 单一同位素质量: 347.24604392
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CC(OC(C1)C)C
• Canonical SMILES: CC1CN(CC(O1)C)CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C21H33NO3/c1-13-6-5-7-21(4)9-19-16(8-18(13)21)17(20(23)25-19)12-22-10-14(2)24-15(3)11-22/h8,13-17,19H,5-7,9-12H2,1-4H3/t13-,14?,15?,16+,17?,19+,21+/m0/s1
• InChIKey: ATYCRKJZBGDSRF-KBGNNYFRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,5S,8aR,9aR)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164268595
• PubChem CID: 16404599

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.83352315
• LogD (pH = 7.4): 2.5830536
• Log P: 3.201012
• 摩尔折射率: 98.8801 cm^3
• 极化性: 39.232895 Å^3
• 极化表面积: 38.77 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