2-[(2S,4R)-4-amino-2-(diethylcarbamoyl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 451092
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(c2c(C(=O)NC)cccn2)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1c1ncccc1C(=O)NC)N)CC
• InChI: InChI=1S/C16H25N5O2/c1-4-20(5-2)16(23)13-9-11(17)10-21(13)14-12(15(22)18-3)7-6-8-19-14/h6-8,11,13H,4-5,9-10,17H2,1-3H3,(H,18,22)/t11-,13+/m1/s1
• InChIKey: ZABPRSHWBRNWIN-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,4R)-4-amino-2-(diethylcarbamoyl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(2S,4R)-4-amino-2-(diethylcarbamoyl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-{(2S,4R)-4-amino-2-[(diethylamino)carbonyl]pyrrolidin-1-yl}-N-methylnicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.080736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.273703
• LogD (pH = 7.4): -2.4190671
• Log P: -0.27242577
• 摩尔折射率: 90.0774 cm^3
• 极化性: 33.84481 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.2
• LOG S: -1.81
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5