6-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 641647
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(c2ncc(C(=O)N(CC)C)cc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1ccc(cn1)C(=O)N(CC)C
• InChI: InChI=1S/C16H26N4O/c1-4-6-13-10-20(11-14(13)17)15-8-7-12(9-18-15)16(21)19(3)5-2/h7-9,13-14H,4-6,10-11,17H2,1-3H3/t13-,14-/m0/s1
• InChIKey: LVUZIVDHDSYBMD-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3836213
• LogD (pH = 7.4): -0.7336316
• Log P: 1.632554
• 摩尔折射率: 86.3984 cm^3
• 极化性: 32.613304 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.11
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5