(3aS,4aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 200507
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(=O)C)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C21H32N2O4/c1-13-5-4-6-15-11-17-18(19(25)21(13,15)3)16(20(26)27-17)12-22-7-9-23(10-8-22)14(2)24/h6,13,16-19,25H,4-5,7-12H2,1-3H3/t13?,16?,17-,18-,19?,21-/m1/s1
• InChIKey: CCHVSRKQKHYREL-CGKJHBJPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256417
• PubChem CID: 16399651

理论计算性质

• Acid pKa: 14.307273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0622053
• LogD (pH = 7.4): 0.31833777
• Log P: 0.4711219
• 摩尔折射率: 102.706 cm^3
• 极化性: 40.3882 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds