N-({1-[(2R)-2,3-dihydroxypropyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N,2,5-trimethylfuran-3-carboxamide

• ChemBase编号: 642850
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(C(=O)N(CC2=CCCN(C2)C[C@@H](O)CO)C)c(oc(c1)C)C
• Canonical SMILES: CN(C(=O)c1cc(oc1C)C)CC1=CCCN(C1)C[C@H](CO)O
• InChI: InChI=1S/C17H26N2O4/c1-12-7-16(13(2)23-12)17(22)18(3)8-14-5-4-6-19(9-14)10-15(21)11-20/h5,7,15,20-21H,4,6,8-11H2,1-3H3/t15-/m1/s1
• InChIKey: LSKRKVZAWYPHDJ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2R)-2,3-dihydroxypropyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N,2,5-trimethylfuran-3-carboxamide
• IUPAC传统名: N-({1-[(2R)-2,3-dihydroxypropyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)-N,2,5-trimethylfuran-3-carboxamide
• 别名: N-({1-[(2R)-2,3-dihydroxypropyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N,2,5-trimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 13.997084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.674425
• LogD (pH = 7.4): -0.908821
• Log P: -0.19414197
• 摩尔折射率: 90.8855 cm^3
• 极化性: 33.802658 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.25
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6