(3aR,5S,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](2-hydroxypropyl)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: 202279
• 分子式: C27H39NO5
• 平均质量: 457.60226
• 单一同位素质量: 457.28282335
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN(Cc1cc(c(cc1)OC)OC)CC(O)C
• Canonical SMILES: COc1cc(ccc1OC)CN(CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)CC(O)C
• InChI: InChI=1S/C27H39NO5/c1-17-7-6-10-27(3)13-25-20(12-22(17)27)21(26(30)33-25)16-28(14-18(2)29)15-19-8-9-23(31-4)24(11-19)32-5/h8-9,11-12,17-18,20-21,25,29H,6-7,10,13-16H2,1-5H3/t17-,18?,20+,21?,25+,27+/m0/s1
• InChIKey: BEGSCXDXADKEKJ-IXYWMINLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](2-hydroxypropyl)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-({[(3,4-dimethoxyphenyl)methyl](2-hydroxypropyl)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: 164258189
• PubChem CID: 16400064

理论计算性质

• Acid pKa: 15.286976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5040114
• LogD (pH = 7.4): 2.0809026
• Log P: 3.721966
• 摩尔折射率: 129.2181 cm^3
• 极化性: 50.835014 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds