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

• ChemBase编号: 188268
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C21H34N2O2/c1-4-22-8-10-23(11-9-22)14-17-16-12-18-15(2)6-5-7-21(18,3)13-19(16)25-20(17)24/h16-19H,2,4-14H2,1,3H3/t16-,17?,18?,19-,21-/m1/s1
• InChIKey: IRYDAUQTHJLBSW-UCMFBROFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244178
• PubChem CID: 16397027

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20092486
• LogD (pH = 7.4): 1.497166
• Log P: 2.8482234
• 摩尔折射率: 100.6942 cm^3
• 极化性: 40.07163 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