(2S,4R)-4-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamido]-N,N-diethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 385762
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)Cc1c(=O)[nH]c(=O)[nH]c1)C(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(C)C)NC(=O)Cc1c[nH]c(=O)[nH]c1=O)CC
• InChI: InChI=1S/C18H29N5O4/c1-5-22(6-2)17(26)14-8-13(10-23(14)11(3)4)20-15(24)7-12-9-19-18(27)21-16(12)25/h9,11,13-14H,5-8,10H2,1-4H3,(H,20,24)(H2,19,21,25,27)/t13-,14+/m1/s1
• InChIKey: KWPPVCORKMYKMB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamido]-N,N-diethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetamido]-N,N-diethyl-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]amino}-N,N-diethyl-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.677382
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2285492
• LogD (pH = 7.4): -1.5538205
• Log P: -1.1344857
• 摩尔折射率: 100.0075 cm^3
• 极化性: 38.621044 Å^3
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.36
• LOG S: -2.97
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 7