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

• ChemBase编号: 211198
• 分子式: C29H39NO7
• 平均质量: 513.62246
• 单一同位素质量: 513.27265259
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN1CCC(CC1)(Cc1ccccc1)O.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)(O)Cc1ccccc1)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C27H37NO3.C2H2O4/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;3-1(4)2(5)6/h3-5,8-9,21-22,24,30H,6-7,10-18H2,1-2H3;(H,3,4)(H,5,6)/t21-,22?,24-,26-;/m1./s1
• InChIKey: QEHNRGPENMEEOS-IZVQNALSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267108
• PubChem CID: 52994119

理论计算性质

• Acid pKa: 14.583362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51808727
• LogD (pH = 7.4): 2.0212529
• Log P: 3.797667
• 摩尔折射率: 123.6829 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: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Rare Derivatives of Natural Compounds