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

• ChemBase编号: 188201
• 分子式: C24H33NO4
• 平均质量: 399.52312
• 单一同位素质量: 399.24095854
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCC2C(=O)O[C@H]3[C@@H]2CC2C(=C)CCC[C@@]2(C3)C)ccc1OC
• InChI: InChI=1S/C24H33NO4/c1-15-6-5-9-24(2)12-22-17(11-19(15)24)18(23(26)29-22)14-25-13-16-7-8-20(27-3)21(10-16)28-4/h7-8,10,17-19,22,25H,1,5-6,9,11-14H2,2-4H3/t17-,18?,19?,22-,24-/m1/s1
• InChIKey: UNCXCKBXOLLLTG-RIUZWQFUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244111
• PubChem CID: 16397003

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59549224
• LogD (pH = 7.4): 2.002551
• Log P: 3.6703787
• 摩尔折射率: 112.1398 cm^3
• 极化性: 44.689472 Å^3
• 极化表面积: 56.79 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