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

• ChemBase编号: 512868
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1[C@H](C(=O)N(CC)CC)C[C@H](C1)N)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cc1c[nH]c(=O)n(c1=O)C)N)CC
• InChI: InChI=1S/C16H25N5O4/c1-4-20(5-2)15(24)12-7-11(17)9-21(12)13(22)6-10-8-18-16(25)19(3)14(10)23/h8,11-12H,4-7,9,17H2,1-3H3,(H,18,25)/t11-,12+/m1/s1
• InChIKey: ZFMIBMQWOIIYPQ-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.574641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.215815
• LogD (pH = 7.4): -4.014141
• Log P: -2.4382944
• 摩尔折射率: 90.5642 cm^3
• 极化性: 34.96273 Å^3
• 极化表面积: 116.05 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: -0.95
• LOG S: -2.26
• 极化表面积: 121.5 Å^2
• 可自由旋转的化学键: 5