6-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase编号: 525602
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)[C@H](C(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C21H26N4O3/c1-28-17-9-6-15(7-10-17)4-2-12-23-21(27)16-8-11-19(24-14-16)25-13-3-5-18(25)20(22)26/h6-11,14,18H,2-5,12-13H2,1H3,(H2,22,26)(H,23,27)/t18-/m0/s1
• InChIKey: WDKLIZDGLATKCO-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• 别名: 6-[(2S)-2-(aminocarbonyl)-1-pyrrolidinyl]-N-[3-(4-methoxyphenyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.5132885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0523486
• LogD (pH = 7.4): 2.1202734
• Log P: 2.1212173
• 摩尔折射率: 108.2432 cm^3
• 极化性: 40.73579 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.13
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7