1-{[(3S,4S)-1-(2,6-dimethoxypyridine-3-carbonyl)-3-hydroxypiperidin-4-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 678346
• 分子式: C17H26N4O5
• 平均质量: 366.41214
• 单一同位素质量: 366.19031995
• SMILES: c1(C(=O)N2C[C@H]([C@H](CNC(=O)N(C)C)CC2)O)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)N(C)C
• InChI: InChI=1S/C17H26N4O5/c1-20(2)17(24)18-9-11-7-8-21(10-13(11)22)16(23)12-5-6-14(25-3)19-15(12)26-4/h5-6,11,13,22H,7-10H2,1-4H3,(H,18,24)/t11-,13+/m0/s1
• InChIKey: AWTHCCRNWZSFOH-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3S,4S)-1-(2,6-dimethoxypyridine-3-carbonyl)-3-hydroxypiperidin-4-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[(3S,4S)-1-(2,6-dimethoxypyridine-3-carbonyl)-3-hydroxypiperidin-4-yl]methyl}-3,3-dimethylurea
• 别名: N'-({(3S*,4S*)-1-[(2,6-dimethoxypyridin-3-yl)carbonyl]-3-hydroxypiperidin-4-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.210883
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.50178003
• LogD (pH = 7.4): -0.5017769
• Log P: -0.5017768
• 摩尔折射率: 95.7027 cm^3
• 极化性: 36.23594 Å^3
• 极化表面积: 104.23 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: 2
• Log P: 0.38
• LOG S: -2.2
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 5