2-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-N-methylpyridine-4-carboxamide

• ChemBase编号: 751100
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(c2cc(C(=O)NC)ccn2)C[C@@H]([C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)c1nccc(c1)C(=O)NC
• InChI: InChI=1S/C16H26N4O/c1-5-6-13-10-20(11-14(13)19(3)4)15-9-12(7-8-18-15)16(21)17-2/h7-9,13-14H,5-6,10-11H2,1-4H3,(H,17,21)/t13-,14-/m0/s1
• InChIKey: KDNNSFZZQOKUEZ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-N-methylpyridine-4-carboxamide
• 别名: 2-[(3R*,4S*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.218713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4742153
• LogD (pH = 7.4): -0.061654933
• Log P: 1.8676984
• 摩尔折射率: 86.8224 cm^3
• 极化性: 32.613796 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: -0.86
• LOG S: -1.89
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5