ethyl 4-{[(3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-3-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 203281
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C22H34N2O4/c1-4-27-21(26)24-10-8-23(9-11-24)14-17-16-12-18-15(2)6-5-7-22(18,3)13-19(16)28-20(17)25/h16-19H,2,4-14H2,1,3H3/t16-,17?,18+,19-,22-/m1/s1
• InChIKey: VLIDGLKYDMEAAQ-ALJCFLIJSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-3-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-octahydro-3H-naphtho[2,3-b]furan-3-yl]methyl}piperazine-1-carboxylate

登记号

• PubChem SID: 164259191
• PubChem CID: 16400648

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9444771
• LogD (pH = 7.4): 2.4620714
• Log P: 2.694409
• 摩尔折射率: 106.589 cm^3
• 极化性: 42.29695 Å^3
• 极化表面积: 59.08 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