(3aR,5R,8aR,9aR)-3-{[(furan-2-ylmethyl)amino]methyl}-4a-hydroxy-5-methoxy-5,8a-dimethyl-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 197896
• 分子式: C21H31NO5
• 平均质量: 377.47454
• 单一同位素质量: 377.2202231
• SMILES: C12([C@@](C[C@@H]3[C@@H](C(C(=O)O3)CNCc3occc3)C1)(CCC[C@]2(OC)C)C)O
• Canonical SMILES: CO[C@]1(C)CCC[C@]2(C1(O)C[C@H]1[C@@H](C2)OC(=O)C1CNCc1ccco1)C
• InChI: InChI=1S/C21H31NO5/c1-19-7-5-8-20(2,25-3)21(19,24)10-15-16(18(23)27-17(15)11-19)13-22-12-14-6-4-9-26-14/h4,6,9,15-17,22,24H,5,7-8,10-13H2,1-3H3/t15-,16?,17-,19-,20-,21?/m1/s1
• InChIKey: AQWWGXGRAWGACC-WWNIHFQZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,8aR,9aR)-3-{[(furan-2-ylmethyl)amino]methyl}-4a-hydroxy-5-methoxy-5,8a-dimethyl-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,5R,8aR,9aR)-3-{[(furan-2-ylmethyl)amino]methyl}-4a-hydroxy-5-methoxy-5,8a-dimethyl-octahydronaphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164253806
• PubChem CID: 16399060

理论计算性质

• Acid pKa: 13.353976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7205012
• LogD (pH = 7.4): 1.0134952
• Log P: 1.7960943
• 摩尔折射率: 99.5572 cm^3
• 极化性: 39.942036 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5
• 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