(3aR,8aR,9aR)-5,8a-dimethyl-3-{[4-(3-methylphenyl)piperazin-1-yl]methyl}-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 211623
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1)C)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C26H36N2O2/c1-18-6-4-8-20(14-18)28-12-10-27(11-13-28)17-22-21-15-23-19(2)7-5-9-26(23,3)16-24(21)30-25(22)29/h4,6,8,14,21-22,24H,5,7,9-13,15-17H2,1-3H3/t21-,22?,24-,26-/m1/s1
• InChIKey: XKIFUEUAUOHDBW-VSYJZPKMSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-5,8a-dimethyl-3-{[4-(3-methylphenyl)piperazin-1-yl]methyl}-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,8aR,9aR)-5,8a-dimethyl-3-{[4-(3-methylphenyl)piperazin-1-yl]methyl}-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164267533
• PubChem CID: 16403974

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0442493
• LogD (pH = 7.4): 3.8136191
• Log P: 4.794366
• 摩尔折射率: 122.2912 cm^3
• 极化性: 47.369473 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 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