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

• ChemBase编号: 197812
• 分子式: C26H34ClF3N2O3
• 平均质量: 515.0079696
• 单一同位素质量: 514.2210053
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1.Cl
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1)C(F)(F)F)C(O)[C@]1(C(=CCCC1C)C2)C.Cl
• InChI: InChI=1S/C26H33F3N2O3.ClH/c1-16-5-3-6-17-14-21-22(23(32)25(16,17)2)20(24(33)34-21)15-30-9-11-31(12-10-30)19-8-4-7-18(13-19)26(27,28)29;/h4,6-8,13,16,20-23,32H,3,5,9-12,14-15H2,1-2H3;1H/t16?,20?,21-,22-,23?,25-;/m1./s1
• InChIKey: UGZJNNHNSWUNTH-OPYREZTESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253722
• PubChem CID: 52993838

理论计算性质

• Acid pKa: 14.307273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7532213
• LogD (pH = 7.4): 3.4799118
• Log P: 4.0131965
• 摩尔折射率: 124.907 cm^3
• 极化性: 47.233467 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds