(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[4-(pyridin-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: 183524
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccccn1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C24H33N3O2/c1-17-6-5-8-24(2)15-21-18(14-20(17)24)19(23(28)29-21)16-26-10-12-27(13-11-26)22-7-3-4-9-25-22/h3-4,7,9,14,17-19,21H,5-6,8,10-13,15-16H2,1-2H3/t17-,18+,19?,21+,24+/m0/s1
• InChIKey: XEMWUXYWWPFRFQ-SJJNTTDFSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[4-(pyridin-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-(pyridin-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: 164239434
• PubChem CID: 16395727

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0994631
• LogD (pH = 7.4): 3.028358
• Log P: 3.7013872
• 摩尔折射率: 115.6732 cm^3
• 极化性: 44.69513 Å^3
• 极化表面积: 45.67 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