4-({1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}methyl)-2,6-dimethoxyphenol

• ChemBase编号: 315894
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: C1(C2(C1)CCN(Cc1cc(c(c(c1)OC)O)OC)CC2)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CC3C(=O)N2C[C@H](C)O[C@@H](C2)C)cc(c1O)OC
• InChI: InChI=1S/C23H34N2O5/c1-15-12-25(13-16(2)30-15)22(27)18-11-23(18)5-7-24(8-6-23)14-17-9-19(28-3)21(26)20(10-17)29-4/h9-10,15-16,18,26H,5-8,11-14H2,1-4H3/t15-,16+,18?
• InChIKey: UDAQKEQMUYGIBP-BYICEURKSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}methyl)-2,6-dimethoxyphenol
• IUPAC传统名: 4-({1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}methyl)-2,6-dimethoxyphenol
• 别名: 4-[(1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-azaspiro[2.5]oct-6-yl)methyl]-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.366769
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6425771
• LogD (pH = 7.4): 1.0996255
• Log P: 1.5285641
• 摩尔折射率: 114.6391 cm^3
• 极化性: 44.849823 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.26
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 3