(3aR,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 213539
• 分子式: C27H37NO4
• 平均质量: 439.58698
• 单一同位素质量: 439.27225867
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCC(CC1)(Cc1ccccc1)O
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)(O)Cc1ccccc1)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C27H37NO4/c1-25-8-5-9-27(18-31-27)23(25)14-20-21(24(29)32-22(20)16-25)17-28-12-10-26(30,11-13-28)15-19-6-3-2-4-7-19/h2-4,6-7,20-23,30H,5,8-18H2,1H3/t20-,21?,22-,23?,25-,27?/m1/s1
• InChIKey: OUNZEIYMOPNVQS-KTDQAGLFSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-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-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164269449
• PubChem CID: 16405102

理论计算性质

• Acid pKa: 14.583361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21270514
• LogD (pH = 7.4): 1.3176436
• Log P: 3.046491
• 摩尔折射率: 122.8152 cm^3
• 极化性: 48.8829 Å^3
• 极化表面积: 62.3 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