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

• ChemBase编号: 183109
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)Cc1ccccc1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C26H36N2O2/c1-19-7-6-10-26(2)16-24-21(15-23(19)26)22(25(29)30-24)18-28-13-11-27(12-14-28)17-20-8-4-3-5-9-20/h3-5,8-9,21-24H,1,6-7,10-18H2,2H3/t21-,22?,23?,24-,26-/m1/s1
• InChIKey: OZEZSCLKRONVDV-XURSCOLFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239019
• PubChem CID: 71691857

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2583076
• LogD (pH = 7.4): 2.990274
• Log P: 4.2158885
• 摩尔折射率: 120.5582 cm^3
• 极化性: 47.838947 Å^3
• 极化表面积: 32.78 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

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds