ethyl 1-{[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 210471
• 分子式: C23H35NO4
• 平均质量: 389.5283
• 单一同位素质量: 389.25660861
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C23H35NO4/c1-4-27-21(25)16-8-6-10-24(13-16)14-18-17-11-19-15(2)7-5-9-23(19,3)12-20(17)28-22(18)26/h11,15-18,20H,4-10,12-14H2,1-3H3/t15-,16?,17+,18?,20+,23+/m0/s1
• InChIKey: XQDHJGCDKQBSMO-RSULPAEQSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}piperidine-3-carboxylate

登记号

• PubChem SID: 164266381
• PubChem CID: 16403307

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10924937
• LogD (pH = 7.4): 1.69516
• Log P: 3.3180823
• 摩尔折射率: 108.7136 cm^3
• 极化性: 42.993023 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 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