(3aR,8aR,9aR)-8a-methyl-5-methylidene-3-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-dodecahydronaphtho[2,3-b]furan-2-one hydrochloride

• ChemBase编号: 192835
• 分子式: C26H34ClF3N2O2
• 平均质量: 499.0085696
• 单一同位素质量: 498.22609068
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)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)CC1[C@](C2)(C)CCCC1=C.Cl
• InChI: InChI=1S/C26H33F3N2O2.ClH/c1-17-5-4-8-25(2)15-23-20(14-22(17)25)21(24(32)33-23)16-30-9-11-31(12-10-30)19-7-3-6-18(13-19)26(27,28)29;/h3,6-7,13,20-23H,1,4-5,8-12,14-16H2,2H3;1H/t20-,21?,22?,23-,25-;/m1./s1
• InChIKey: RTOPQAFLSSYYEY-MJOWTPOSSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-8a-methyl-5-methylidene-3-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-dodecahydronaphtho[2,3-b]furan-2-one hydrochloride
• IUPAC传统名: (3aR,8aR,9aR)-8a-methyl-5-methylidene-3-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-octahydro-3H-naphtho[2,3-b]furan-2-one hydrochloride

登记号

• PubChem SID: 164248745
• PubChem CID: 52993759

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6415064
• LogD (pH = 7.4): 4.415514
• Log P: 5.260384
• 摩尔折射率: 122.4178 cm^3
• 极化性: 46.568657 Å^3
• 极化表面积: 32.78 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