(3aR,8aR,9aR)-3-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 186566
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C26H36N2O4/c1-25-8-3-9-26(17-31-26)23(25)14-20-21(24(29)32-22(20)15-25)16-27-10-12-28(13-11-27)18-4-6-19(30-2)7-5-18/h4-7,20-23H,3,8-17H2,1-2H3/t20-,21?,22-,23?,25-,26?/m1/s1
• InChIKey: BTDFXRGYBMACRJ-QPFZBUGGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,8aR,9aR)-3-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164242476
• PubChem CID: 16396611

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.73964155
• LogD (pH = 7.4): 2.513761
• Log P: 3.3720968
• 摩尔折射率: 122.8455 cm^3
• 极化性: 48.31844 Å^3
• 极化表面积: 54.54 Å^2
• 可自由旋转的化学键: 4
• 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