(3aR,8aR,9aR)-3-{[2-(hydroxymethyl)piperidin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 198304
• 分子式: C21H33NO3
• 平均质量: 347.49162
• 单一同位素质量: 347.24604392
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C21H33NO3/c1-14-6-5-8-21(2)11-19-16(10-18(14)21)17(20(24)25-19)12-22-9-4-3-7-15(22)13-23/h15-19,23H,1,3-13H2,2H3/t15?,16-,17?,18?,19-,21-/m1/s1
• InChIKey: WNVZVCLBASTOLF-SCQOROSMSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-{[2-(hydroxymethyl)piperidin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,8aR,9aR)-3-{[2-(hydroxymethyl)piperidin-1-yl]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164254214
• PubChem CID: 16399154

理论计算性质

• Acid pKa: 15.112692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45987
• LogD (pH = 7.4): 0.9706826
• Log P: 2.8643272
• 摩尔折射率: 98.0 cm^3
• 极化性: 39.160225 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 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