(3aS,4aR,9aR)-4-hydroxy-4a,5-dimethyl-3-({[(1S)-1-phenylethyl]amino}methyl)-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 187978
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: [C@H]12C(C(=O)O[C@@H]2CC2=CCCC([C@]2(C1O)C)C)CN[C@H](c1ccccc1)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN[C@H](c1ccccc1)C)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C23H31NO3/c1-14-8-7-11-17-12-19-20(21(25)23(14,17)3)18(22(26)27-19)13-24-15(2)16-9-5-4-6-10-16/h4-6,9-11,14-15,18-21,24-25H,7-8,12-13H2,1-3H3/t14?,15-,18?,19+,20+,21?,23+/m0/s1
• InChIKey: YSIINEYFHDVBCW-VQIORWFGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4aR,9aR)-4-hydroxy-4a,5-dimethyl-3-({[(1S)-1-phenylethyl]amino}methyl)-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aS,4aR,9aR)-4-hydroxy-4a,5-dimethyl-3-({[(1S)-1-phenylethyl]amino}methyl)-3H,3aH,4H,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164243888
• PubChem CID: 16396930

理论计算性质

• Acid pKa: 14.307288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08625295
• LogD (pH = 7.4): 1.5050198
• Log P: 3.1551082
• 摩尔折射率: 106.1214 cm^3
• 极化性: 42.117958 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 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