(3aR,5S,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl]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: 191408
• 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]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C)CNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCC2C(=O)O[C@H]3[C@@H]2C=C2[C@@H](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/h7-8,10-11,15,17-18,22,25H,5-6,9,12-14H2,1-4H3/t15-,17+,18?,22+,24+/m0/s1
• InChIKey: MBXTZFOKNHDGBZ-SXQJNQOESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl]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]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: 164247318
• PubChem CID: 16397656

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52983963
• LogD (pH = 7.4): 1.9211378
• Log P: 3.6124449
• 摩尔折射率: 113.2123 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