(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 213581
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ncccn1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C23H32N4O2/c1-16-5-3-6-23(2)14-20-17(13-19(16)23)18(21(28)29-20)15-26-9-11-27(12-10-26)22-24-7-4-8-25-22/h4,7-8,13,16-18,20H,3,5-6,9-12,14-15H2,1-2H3/t16-,17+,18?,20+,23+/m0/s1
• InChIKey: QMXFHCWSZYVELT-NTWLUJQWSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164269491
• PubChem CID: 16405119

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.87729645
• LogD (pH = 7.4): 2.588899
• Log P: 3.0798779
• 摩尔折射率: 114.1269 cm^3
• 极化性: 43.804016 Å^3
• 极化表面积: 58.56 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: Rare Derivatives of Natural Compounds