ethyl 1-[(3aR,8aR,9aR)-8a-methyl-2-oxo-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-3-ylmethyl]piperidine-4-carboxylate

• ChemBase编号: 213141
• 分子式: C23H35NO5
• 平均质量: 405.5277
• 单一同位素质量: 405.25152323
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C23H35NO5/c1-3-27-20(25)15-5-9-24(10-6-15)13-17-16-11-19-22(2,12-18(16)29-21(17)26)7-4-8-23(19)14-28-23/h15-19H,3-14H2,1-2H3/t16-,17?,18-,19?,22-,23?/m1/s1
• InChIKey: FYSKYOJRRBPEMJ-CPNIFHAJSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3aR,8aR,9aR)-8a-methyl-2-oxo-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-3-ylmethyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3aR,8aR,9aR)-8a-methyl-2-oxo-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-3-ylmethyl]piperidine-4-carboxylate

登记号

• PubChem SID: 164269051
• PubChem CID: 16404879

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.59115094
• LogD (pH = 7.4): 1.1386187
• Log P: 2.3673408
• 摩尔折射率: 107.7333 cm^3
• 极化性: 43.222637 Å^3
• 极化表面积: 68.37 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