(3aR,8aR,9aR)-3-({ethyl[(2S)-2-hydroxy-2-phenylpropyl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one hydrochloride

• ChemBase编号: 188288
• 分子式: C26H38ClNO3
• 平均质量: 448.03782
• 单一同位素质量: 447.25402176
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN(C[C@](c1ccccc1)(O)C)CC.Cl
• Canonical SMILES: CCN(C[C@](c1ccccc1)(O)C)CC1C(=O)O[C@H]2[C@@H]1CC1=C(C)CCC[C@@]1(C2)C.Cl
• InChI: InChI=1S/C26H37NO3.ClH/c1-5-27(17-26(4,29)19-11-7-6-8-12-19)16-21-20-14-22-18(2)10-9-13-25(22,3)15-23(20)30-24(21)28;/h6-8,11-12,20-21,23,29H,5,9-10,13-17H2,1-4H3;1H/t20-,21?,23-,25-,26-;/m1./s1
• InChIKey: WEDSJYAMPRNWHX-JCVAQKFTSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-({ethyl[(2S)-2-hydroxy-2-phenylpropyl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one hydrochloride
• IUPAC传统名: (3aR,8aR,9aR)-3-({ethyl[(2S)-2-hydroxy-2-phenylpropyl]amino}methyl)-5,8a-dimethyl-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one hydrochloride

登记号

• PubChem SID: 164244198
• PubChem CID: 52993585

理论计算性质

• Acid pKa: 13.949473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9133507
• LogD (pH = 7.4): 2.2650545
• Log P: 4.274227
• 摩尔折射率: 120.6633 cm^3
• 极化性: 47.646645 Å^3
• 极化表面积: 49.77 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

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds