(3aR,4aS,8aR,9aR)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 183112
• 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[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CC(OC(C1)C)C
• Canonical SMILES: CC1CN(CC(O1)C)CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=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/h14-19H,1,5-12H2,2-4H3/t14?,15?,16-,17?,18+,19-,21-/m1/s1
• InChIKey: CNUKCRQWTYDAEH-FQGSWJHASA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aS,8aR,9aR)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,4aS,8aR,9aR)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164239022
• PubChem CID: 16395621

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8945594
• LogD (pH = 7.4): 2.6435332
• Log P: 3.2589457
• 摩尔折射率: 97.8076 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