2-{[(3R,4S)-1-(2-methoxyacetyl)-4-propylpyrrolidin-3-yl]amino}-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 829636
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(cc(c(n1)C)C)C(=O)N)N[C@H]1CN(C(=O)COC)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1nc(C)c(cc1C(=O)N)C)C(=O)COC
• InChI: InChI=1S/C18H28N4O3/c1-5-6-13-8-22(16(23)10-25-4)9-15(13)21-18-14(17(19)24)7-11(2)12(3)20-18/h7,13,15H,5-6,8-10H2,1-4H3,(H2,19,24)(H,20,21)/t13-,15-/m0/s1
• InChIKey: BFAWQTGMXUWSJI-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4S)-1-(2-methoxyacetyl)-4-propylpyrrolidin-3-yl]amino}-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-{[(3R,4S)-1-(2-methoxyacetyl)-4-propylpyrrolidin-3-yl]amino}-5,6-dimethylpyridine-3-carboxamide
• 别名: 2-{[(3R*,4S*)-1-(methoxyacetyl)-4-propyl-3-pyrrolidinyl]amino}-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.14579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4245181
• LogD (pH = 7.4): 1.3134916
• Log P: 1.356321
• 摩尔折射率: 98.0482 cm^3
• 极化性: 36.55456 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.07
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7