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

• ChemBase编号: 188255
• 分子式: C22H28FNO2
• 平均质量: 357.4616232
• 单一同位素质量: 357.21040736
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(=C(CCC1)C)C2)C)CNCc1ccc(F)cc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccc(cc1)F)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C22H28FNO2/c1-14-4-3-9-22(2)11-20-17(10-19(14)22)18(21(25)26-20)13-24-12-15-5-7-16(23)8-6-15/h5-8,17-18,20,24H,3-4,9-13H2,1-2H3/t17-,18?,20-,22-/m1/s1
• InChIKey: RQMDDMBXJIFXNQ-FGKCWPKTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244165
• PubChem CID: 16397019

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9415501
• LogD (pH = 7.4): 2.3271668
• Log P: 4.0268316
• 摩尔折射率: 100.2357 cm^3
• 极化性: 39.30323 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 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