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

• ChemBase编号: 206983
• 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]1C[C@H]1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C26H36N2O4/c1-25-8-5-9-26(17-31-26)23(25)14-18-19(24(29)32-22(18)15-25)16-27-10-12-28(13-11-27)20-6-3-4-7-21(20)30-2/h3-4,6-7,18-19,22-23H,5,8-17H2,1-2H3/t18-,19?,22-,23-,25-,26+/m1/s1
• InChIKey: XLATVRVWGYAYDV-IFTHBXBZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aR,5R,8aR,9aR)-3-{[4-(2-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,4aR,5R,8aR,9aR)-3-{[4-(2-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: 164262893
• PubChem CID: 16401740

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9209299
• LogD (pH = 7.4): 2.6831636
• Log P: 3.3720968
• 摩尔折射率: 122.8455 cm^3
• 极化性: 48.32058 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