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

• ChemBase编号: 188133
• 分子式: C23H39NO2
• 平均质量: 361.56126
• 单一同位素质量: 361.29807949
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CNC(CCCC(C)C)C
• Canonical SMILES: CC(CCCC(NCC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)C)C
• InChI: InChI=1S/C23H39NO2/c1-15(2)8-6-10-17(4)24-14-19-18-12-20-16(3)9-7-11-23(20,5)13-21(18)26-22(19)25/h12,15-19,21,24H,6-11,13-14H2,1-5H3/t16-,17?,18+,19?,21+,23+/m0/s1
• InChIKey: KVJGMYWSXQADQY-PNTJBZNNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244043
• PubChem CID: 16396983

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8936062
• LogD (pH = 7.4): 2.4707665
• Log P: 5.119945
• 摩尔折射率: 107.7163 cm^3
• 极化性: 42.968304 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds