(3aR,5S,8aR,9aR)-3-({[2-(4-fluorophenyl)ethyl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 195116
• 分子式: C23H30FNO2
• 平均质量: 371.4882032
• 单一同位素质量: 371.22605743
• SMILES: C1(=O)C([C@H]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C)CNCCc1ccc(F)cc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCc1ccc(cc1)F)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C23H30FNO2/c1-15-4-3-10-23(2)13-21-18(12-20(15)23)19(22(26)27-21)14-25-11-9-16-5-7-17(24)8-6-16/h5-8,12,15,18-19,21,25H,3-4,9-11,13-14H2,1-2H3/t15-,18+,19?,21+,23+/m0/s1
• InChIKey: FFSNVRAKSCJUEN-STQQWSKCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-3-({[2-(4-fluorophenyl)ethyl]amino}methyl)-5,8a-dimethyl-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)-3-({[2-(4-fluorophenyl)ethyl]amino}methyl)-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164251026
• PubChem CID: 16398501

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1658124
• LogD (pH = 7.4): 2.133012
• Log P: 4.3591504
• 摩尔折射率: 105.2573 cm^3
• 极化性: 41.069984 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 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