2-[(2S,4S)-2-(diethylcarbamoyl)-4-(2-methoxypyridine-3-amido)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 490852
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2c(nccc2)OC)C1)CC(=O)O
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1CC(=O)O)NC(=O)c1cccnc1OC)CC
• InChI: InChI=1S/C18H26N4O5/c1-4-21(5-2)18(26)14-9-12(10-22(14)11-15(23)24)20-16(25)13-7-6-8-19-17(13)27-3/h6-8,12,14H,4-5,9-11H2,1-3H3,(H,20,25)(H,23,24)/t12-,14-/m0/s1
• InChIKey: RTTAHTVTKFTTOV-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,4S)-2-(diethylcarbamoyl)-4-(2-methoxypyridine-3-amido)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(2S,4S)-2-(diethylcarbamoyl)-4-(2-methoxypyridine-3-amido)pyrrolidin-1-yl]acetic acid
• 别名: ((2S,4S)-2-[(diethylamino)carbonyl]-4-{[(2-methoxypyridin-3-yl)carbonyl]amino}pyrrolidin-1-yl)acetic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 2.7936504
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3767197
• LogD (pH = 7.4): -3.5431976
• Log P: -2.179331
• 摩尔折射率: 98.2659 cm^3
• 极化性: 37.665558 Å^3
• 极化表面积: 112.07 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: 7
• 质子供体: 2
• Log P: 0.54
• LOG S: -4.49
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 8