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

• ChemBase编号: 188475
• 分子式: C25H33ClN2O2
• 平均质量: 428.99472
• 单一同位素质量: 428.22305599
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN1CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc(cc1)Cl)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C25H33ClN2O2/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)30-23)16-27-10-12-28(13-11-27)19-7-5-18(26)6-8-19/h5-8,20-21,23H,3-4,9-16H2,1-2H3/t20-,21?,23-,25-/m1/s1
• InChIKey: NYTKWYJBHXSECR-ZTHJLXDFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244385
• PubChem CID: 16397106

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.23893
• LogD (pH = 7.4): 4.0130396
• Log P: 4.884989
• 摩尔折射率: 122.0548 cm^3
• 极化性: 47.442883 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