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

• ChemBase编号: 211411
• 分子式: C25H40N2O3
• 平均质量: 416.5967
• 单一同位素质量: 416.30389315
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C1CCCCC1)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C25H40N2O3/c1-24-8-5-9-25(17-29-25)22(24)14-19-20(23(28)30-21(19)15-24)16-26-10-12-27(13-11-26)18-6-3-2-4-7-18/h18-22H,2-17H2,1H3/t19-,20?,21-,22?,24-,25?/m1/s1
• InChIKey: SCGHGLMSEZUDQE-CJRXOLPQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164267321
• PubChem CID: 16403851

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09688213
• LogD (pH = 7.4): 1.5034398
• Log P: 3.4379182
• 摩尔折射率: 116.898 cm^3
• 极化性: 46.91095 Å^3
• 极化表面积: 45.31 Å^2
• 可自由旋转的化学键: 3
• 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