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

• ChemBase编号: 192964
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C25H33N3O5/c1-24-7-2-8-25(16-32-25)22(24)13-19-20(23(29)33-21(19)14-24)15-26-9-11-27(12-10-26)17-3-5-18(6-4-17)28(30)31/h3-6,19-22H,2,7-16H2,1H3/t19-,20?,21-,22?,24-,25+/m1/s1
• InChIKey: JVEWLFXQCRLVCY-FKMQAYIFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248874
• PubChem CID: 16397966

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0281554
• LogD (pH = 7.4): 2.7891624
• Log P: 3.469752
• 摩尔折射率: 123.707 cm^3
• 极化性: 47.69046 Å^3
• 极化表面积: 91.13 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