(2S,4S)-1-acetyl-N,N-diethyl-4-[3-(pyridin-4-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 440537
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)CCc1ccncc1)C(=O)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)C)NC(=O)CCc1ccncc1)CC
• InChI: InChI=1S/C19H28N4O3/c1-4-22(5-2)19(26)17-12-16(13-23(17)14(3)24)21-18(25)7-6-15-8-10-20-11-9-15/h8-11,16-17H,4-7,12-13H2,1-3H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: JJNRUSDWVQEQPH-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-acetyl-N,N-diethyl-4-[3-(pyridin-4-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-acetyl-N,N-diethyl-4-[3-(pyridin-4-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-acetyl-N,N-diethyl-4-[(3-pyridin-4-ylpropanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.445242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6242362
• LogD (pH = 7.4): -0.50941145
• Log P: -0.50767046
• 摩尔折射率: 98.3282 cm^3
• 极化性: 38.13017 Å^3
• 极化表面积: 82.61 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: 1
• Log P: -0.84
• LOG S: -1.12
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7