(3aS,5aS,9bS)-5a,9-dimethyl-3-[(3,3,5-trimethylazepan-1-yl)methyl]-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione

• ChemBase编号: 185725
• 分子式: C24H35NO3
• 平均质量: 385.5396
• 单一同位素质量: 385.26169399
• SMILES: C12=C(C(=O)C=C[C@@]2(CC[C@@H]2[C@@H]1OC(=O)C2CN1CC(CC(CC1)C)(C)C)C)C
• Canonical SMILES: CC1CCN(CC(C1)(C)C)CC1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C
• InChI: InChI=1S/C24H35NO3/c1-15-8-11-25(14-23(3,4)12-15)13-18-17-6-9-24(5)10-7-19(26)16(2)20(24)21(17)28-22(18)27/h7,10,15,17-18,21H,6,8-9,11-14H2,1-5H3/t15?,17-,18?,21-,24-/m0/s1
• InChIKey: ZKHQMBPYBVPJKV-NRPMQWRGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,5aS,9bS)-5a,9-dimethyl-3-[(3,3,5-trimethylazepan-1-yl)methyl]-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione
• IUPAC传统名: (3aS,5aS,9bS)-5a,9-dimethyl-3-[(3,3,5-trimethylazepan-1-yl)methyl]-3H,3aH,4H,5H,9bH-naphtho[1,2-b]furan-2,8-dione

登记号

• PubChem SID: 164241635
• PubChem CID: 16396372

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9475571
• LogD (pH = 7.4): 2.1596835
• Log P: 4.3540797
• 摩尔折射率: 112.4952 cm^3
• 极化性: 43.898514 Å^3
• 极化表面积: 46.61 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