(3aR,5S,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 212940
• 分子式: C27H37NO3
• 平均质量: 423.58758
• 单一同位素质量: 423.27734405
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCC(CC1)(Cc1ccccc1)O
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)(O)Cc1ccccc1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C27H37NO3/c1-19-7-6-10-26(2)17-24-21(15-23(19)26)22(25(29)31-24)18-28-13-11-27(30,12-14-28)16-20-8-4-3-5-9-20/h3-5,8-9,15,19,21-22,24,30H,6-7,10-14,16-18H2,1-2H3/t19-,21+,22?,24+,26+/m0/s1
• InChIKey: NGFMXGRTLRTGJZ-UXHNOFQMSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,5S,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164268850
• PubChem CID: 16404762

理论计算性质

• Acid pKa: 14.583361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5730153
• LogD (pH = 7.4): 2.0916
• Log P: 3.841325
• 摩尔折射率: 123.9495 cm^3
• 极化性: 48.684216 Å^3
• 极化表面积: 49.77 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