(2S,4S)-4-amino-1-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 511640
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCn1c(C)cc(nc1=O)C)N
• InChI: InChI=1S/C16H25N5O3/c1-4-18-15(23)13-8-12(17)9-21(13)14(22)5-6-20-11(3)7-10(2)19-16(20)24/h7,12-13H,4-6,8-9,17H2,1-3H3,(H,18,23)/t12-,13-/m0/s1
• InChIKey: RCURIGYTKJDRCR-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.342012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.9341908
• LogD (pH = 7.4): -3.7324007
• Log P: -1.994478
• 摩尔折射率: 90.4845 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: -1.88
• LOG S: -1.35
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5