(3aR,8aR,9aR)-3-{[2-(hydroxymethyl)piperidin-1-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 212366
• 分子式: C21H33NO4
• 平均质量: 363.49102
• 单一同位素质量: 363.24095854
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C21H33NO4/c1-20-6-4-7-21(13-25-21)18(20)9-15-16(19(24)26-17(15)10-20)11-22-8-3-2-5-14(22)12-23/h14-18,23H,2-13H2,1H3/t14?,15-,16?,17-,18?,20-,21?/m1/s1
• InChIKey: VQSWXEJDECKEJC-BEWKVKEVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-{[2-(hydroxymethyl)piperidin-1-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,8aR,9aR)-3-{[2-(hydroxymethyl)piperidin-1-yl]methyl}-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164268276
• PubChem CID: 16404417

理论计算性质

• Acid pKa: 15.112691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3021367
• LogD (pH = 7.4): 0.14742437
• Log P: 2.0115595
• 摩尔折射率: 97.9382 cm^3
• 极化性: 39.380016 Å^3
• 极化表面积: 62.3 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