(3aR,8aR,9aR)-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 194331
• 分子式: C24H33NO3
• 平均质量: 383.52372
• 单一同位素质量: 383.24604392
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C24H33NO3/c1-16-7-6-11-24(2)14-22-18(13-20(16)24)19(23(26)28-22)15-25-12-10-17-8-4-5-9-21(17)27-3/h4-5,8-9,18-20,22,25H,1,6-7,10-15H2,2-3H3/t18-,19?,20?,22-,24-/m1/s1
• InChIKey: LYFSZLNQEISTTA-FTNAIZGWSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,8aR,9aR)-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164250241
• PubChem CID: 16398298

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9376932
• LogD (pH = 7.4): 1.9990232
• Log P: 4.116711
• 摩尔折射率: 110.4316 cm^3
• 极化性: 43.94411 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 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