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

• ChemBase编号: 193020
• 分子式: C27H38ClF3N2O4
• 平均质量: 547.0498296
• 单一同位素质量: 546.24722005
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1([C@@](C2)(CCC[C@]1(OC)C)C)O)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1.Cl
• Canonical SMILES: CO[C@]1(C)CCC[C@]2(C1(O)C[C@H]1[C@@H](C2)OC(=O)C1CN1CCN(CC1)c1cccc(c1)C(F)(F)F)C.Cl
• InChI: InChI=1S/C27H37F3N2O4.ClH/c1-24-8-5-9-25(2,35-3)26(24,34)15-20-21(23(33)36-22(20)16-24)17-31-10-12-32(13-11-31)19-7-4-6-18(14-19)27(28,29)30;/h4,6-7,14,20-22,34H,5,8-13,15-17H2,1-3H3;1H/t20-,21?,22-,24-,25-,26?;/m1./s1
• InChIKey: BLAXVRTYXMEXAY-DKVKRKLFSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-dodecahydronaphtho[2,3-b]furan-2-one hydrochloride
• IUPAC传统名: (3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-octahydronaphtho[2,3-b]furan-2-one hydrochloride

登记号

• PubChem SID: 164248930
• PubChem CID: 52993764

理论计算性质

• Acid pKa: 13.353975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5381511
• LogD (pH = 7.4): 3.3028924
• Log P: 4.010511
• 摩尔折射率: 130.3707 cm^3
• 极化性: 50.04902 Å^3
• 极化表面积: 62.24 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

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