N-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase编号: 488730
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C[C@H](NC(=O)CCOC)[C@H](C1)CCC)Cc1cnc(N(C)C)cc1
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1CCC)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H32N4O2/c1-5-6-16-13-23(14-17(16)21-19(24)9-10-25-4)12-15-7-8-18(20-11-15)22(2)3/h7-8,11,16-17H,5-6,9-10,12-14H2,1-4H3,(H,21,24)/t16-,17-/m0/s1
• InChIKey: NMOKVJNJTAUABJ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrrolidin-3-yl]-3-methoxypropanamide
• 别名: N-((3R*,4S*)-1-{[6-(dimethylamino)-3-pyridinyl]methyl}-4-propyl-3-pyrrolidinyl)-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.391544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.819856
• LogD (pH = 7.4): 0.9734439
• Log P: 1.8008883
• 摩尔折射率: 101.9173 cm^3
• 极化性: 39.04496 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.94
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9