(2S,4R)-4-amino-N,N-diethyl-1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 547611
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)Cc1c(=O)[nH]c(nc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cc1cnc([nH]c1=O)C)N)CC
• InChI: InChI=1S/C16H25N5O3/c1-4-20(5-2)16(24)13-7-12(17)9-21(13)14(22)6-11-8-18-10(3)19-15(11)23/h8,12-13H,4-7,9,17H2,1-3H3,(H,18,19,23)/t12-,13+/m1/s1
• InChIKey: ATWSESXCHJAKJM-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.496812
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.0842776
• LogD (pH = 7.4): -3.8540432
• Log P: -2.6657114
• 摩尔折射率: 89.0479 cm^3
• 极化性: 34.43213 Å^3
• 极化表面积: 108.1 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: 5
• 质子供体: 2
• Log P: -1.47
• LOG S: -1.7
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 5