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

• ChemBase编号: 193034
• 分子式: C19H31NO4
• 平均质量: 337.45374
• 单一同位素质量: 337.22530848
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CNC(CO)(CO)C
• Canonical SMILES: OCC(NCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C)(CO)C
• InChI: InChI=1S/C19H31NO4/c1-12-5-4-6-18(2)8-16-13(7-15(12)18)14(17(23)24-16)9-20-19(3,10-21)11-22/h13-16,20-22H,1,4-11H2,2-3H3/t13-,14?,15?,16-,18-/m1/s1
• InChIKey: ZPFGPEQHANNUMR-BJQCOLKSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248944
• PubChem CID: 16397985

理论计算性质

• Acid pKa: 14.413809
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8115587
• LogD (pH = 7.4): -0.33230633
• Log P: 1.2213877
• 摩尔折射率: 91.4938 cm^3
• 极化性: 36.83462 Å^3
• 极化表面积: 78.79 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