(2S,4S)-4-[(diethylcarbamoyl)amino]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 432780
• 分子式: C11H22N4O2
• 平均质量: 242.31798
• 单一同位素质量: 242.17427596
• SMILES: N1([C@H](C(=O)N)C[C@H](NC(=O)N(CC)CC)C1)C
• Canonical SMILES: CCN(C(=O)N[C@@H]1CN([C@@H](C1)C(=O)N)C)CC
• InChI: InChI=1S/C11H22N4O2/c1-4-15(5-2)11(17)13-8-6-9(10(12)16)14(3)7-8/h8-9H,4-7H2,1-3H3,(H2,12,16)(H,13,17)/t8-,9-/m0/s1
• InChIKey: KHPDVEBEXDNJKR-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(diethylcarbamoyl)amino]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(diethylcarbamoyl)amino]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-{[(diethylamino)carbonyl]amino}-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.326932
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2043169
• LogD (pH = 7.4): -1.185294
• Log P: -1.1293464
• 摩尔折射率: 65.5677 cm^3
• 极化性: 25.37424 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.52
• LOG S: -1.83
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4