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

• ChemBase编号: 832251
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)CCc1cn(nc1)C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCc1cnn(c1)C)CC
• InChI: InChI=1S/C17H29N5O2/c1-5-22(6-2)17(24)15-9-14(12-20(15)3)19-16(23)8-7-13-10-18-21(4)11-13/h10-11,14-15H,5-9,12H2,1-4H3,(H,19,23)/t14-,15+/m1/s1
• InChIKey: PWEKYPJQQAGRQV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-methyl-4-[3-(1-methyl-1H-pyrazol-4-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-methyl-4-[3-(1-methylpyrazol-4-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-methyl-4-{[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]amino}-L-prolinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.26

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.610591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6773927
• LogD (pH = 7.4): -0.25955364
• Log P: -0.08903231
• 摩尔折射率: 105.1173 cm^3
• 极化性: 36.06597 Å^3
• 极化表面积: 70.47 Å^2