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

• ChemBase编号: 201663
• 分子式: C32H40N2O3
• 平均质量: 500.6716
• 单一同位素质量: 500.30389315
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(c1ccccc1)c1ccccc1)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C32H40N2O3/c1-22-10-9-15-25-20-27-28(30(35)32(22,25)2)26(31(36)37-27)21-33-16-18-34(19-17-33)29(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-15,22,26-30,35H,9-10,16-21H2,1-2H3/t22?,26?,27-,28-,30?,32-/m1/s1
• InChIKey: XESODQRWBFMKEB-XJAVTHSJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257573
• PubChem CID: 16399899

理论计算性质

• Acid pKa: 14.307274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.918462
• LogD (pH = 7.4): 3.6786082
• Log P: 4.7529407
• 摩尔折射率: 147.3302 cm^3
• 极化性: 58.050713 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds