(3aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-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: 211063
• 分子式: C27H42N2O6
• 平均质量: 490.63218
• 单一同位素质量: 490.30428707
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN1CCN(CC1)C1CCCCC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C1CCCCC1)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C25H40N2O2.C2H2O4/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-11-13-27(14-12-26)19-8-4-3-5-9-19;3-1(4)2(5)6/h19-21,23H,3-17H2,1-2H3;(H,3,4)(H,5,6)/t20-,21?,23-,25-;/m1./s1
• InChIKey: MHYIHWOPSHIKEX-COTUKOTISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-[(4-cyclohexylpiperazin-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-cyclohexylpiperazin-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: 164266973
• PubChem CID: 52994116

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8458802
• LogD (pH = 7.4): 2.2488754
• Log P: 4.1890945
• 摩尔折射率: 117.7657 cm^3
• 极化性: 46.71406 Å^3
• 极化表面积: 32.78 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

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