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

• ChemBase编号: 201074
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ncccn1)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C23H32N4O3/c1-15-5-3-6-16-13-18-19(20(28)23(15,16)2)17(21(29)30-18)14-26-9-11-27(12-10-26)22-24-7-4-8-25-22/h4,6-8,15,17-20,28H,3,5,9-14H2,1-2H3/t15?,17?,18-,19-,20?,23-/m1/s1
• InChIKey: BNFUIDSOFLPLAA-PQKGCSDISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256984
• PubChem CID: 16399779

理论计算性质

• Acid pKa: 14.307273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.038999327
• LogD (pH = 7.4): 1.6115675
• Log P: 1.8906235
• 摩尔折射率: 115.5436 cm^3
• 极化性: 44.43427 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3
• 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