(3aR,5R,8aR,9aR)-3-[(4-benzylpiperidin-1-yl)methyl]-4a-hydroxy-5-methoxy-5,8a-dimethyl-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 197140
• 分子式: C28H41NO4
• 平均质量: 455.62944
• 单一同位素质量: 455.3035588
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1([C@@](C2)(CCC[C@]1(OC)C)C)O)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: CO[C@]1(C)CCC[C@]2(C1(O)C[C@H]1[C@@H](C2)OC(=O)C1CN1CCC(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C28H41NO4/c1-26-12-7-13-27(2,32-3)28(26,31)17-22-23(25(30)33-24(22)18-26)19-29-14-10-21(11-15-29)16-20-8-5-4-6-9-20/h4-6,8-9,21-24,31H,7,10-19H2,1-3H3/t22-,23?,24-,26-,27-,28?/m1/s1
• InChIKey: RANIWTSWBUYXQL-ROXPNDKHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,8aR,9aR)-3-[(4-benzylpiperidin-1-yl)methyl]-4a-hydroxy-5-methoxy-5,8a-dimethyl-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,5R,8aR,9aR)-3-[(4-benzylpiperidin-1-yl)methyl]-4a-hydroxy-5-methoxy-5,8a-dimethyl-octahydronaphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164253050
• PubChem CID: 16398917

理论计算性质

• 极化性: 51.45465 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.354028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7408426
• LogD (pH = 7.4): 2.0709083
• Log P: 4.1101804
• 摩尔折射率: 129.235 cm^3

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds