(3aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-1-yl)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 213347
• 分子式: C25H40N2O2
• 平均质量: 400.5973
• 单一同位素质量: 400.30897853
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C1CCCCC1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C25H40N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-11-13-27(14-12-26)19-8-4-3-5-9-19/h19-23H,1,3-17H2,2H3/t20-,21?,22?,23-,25-/m1/s1
• InChIKey: DMMIXJHWIBEAFH-SSHIOZSPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269257
• PubChem CID: 16405000

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9484328
• LogD (pH = 7.4): 2.3530068
• Log P: 4.290686
• 摩尔折射率: 116.9598 cm^3
• 极化性: 46.71406 Å^3
• 极化表面积: 32.78 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