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

• ChemBase编号: 702036
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)CCc1ccncc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCc1ccncc1)CC
• InChI: InChI=1S/C18H28N4O2/c1-4-22(5-2)18(24)16-12-15(13-21(16)3)20-17(23)7-6-14-8-10-19-11-9-14/h8-11,15-16H,4-7,12-13H2,1-3H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: MMLVWHGCNLBLBU-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.575662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4393876
• LogD (pH = 7.4): 0.09317418
• Log P: 0.26543522
• 摩尔折射率: 94.057 cm^3
• 极化性: 36.584476 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -1.42
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7