(3aR,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](2-hydroxypropyl)amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 211871
• 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]1CC1[C@@](C2)(CCCC1=C)C)CN(Cc1cc(c(cc1)OC)OC)CC(O)C
• Canonical SMILES: COc1cc(ccc1OC)CN(CC1C(=O)O[C@H]2[C@@H]1CC1C(=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/h8-9,11,18,20-22,25,29H,1,6-7,10,12-16H2,2-5H3/t18?,20-,21?,22?,25-,27-/m1/s1
• InChIKey: VTQVYQCKURGPRZ-GMAFZAOKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](2-hydroxypropyl)amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](2-hydroxypropyl)amino}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164267781
• PubChem CID: 16404122

理论计算性质

• Acid pKa: 15.286976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5840153
• LogD (pH = 7.4): 2.1820486
• Log P: 3.7798996
• 摩尔折射率: 128.1456 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: Rare Derivatives of Natural Compounds