(1R,3S)-3-methoxy-7-(5-methyl-2-phenylfuran-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 639749
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cc(oc1c1ccccc1)C)O
• InChI: InChI=1S/C21H25NO4/c1-14-12-16(19(26-14)15-6-4-3-5-7-15)20(24)22-10-8-21(9-11-22)17(23)13-18(21)25-2/h3-7,12,17-18,23H,8-11,13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: JFOCWEPWVWHFBO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-(5-methyl-2-phenylfuran-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-(5-methyl-2-phenylfuran-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-(5-methyl-2-phenyl-3-furoyl)-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7052569
• LogD (pH = 7.4): 1.705257
• Log P: 1.705257
• 摩尔折射率: 99.3097 cm^3
• 极化性: 39.174095 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.57
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 3