(2S,4S)-1-cyclopentyl-4-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamido]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 427101
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N[C@H]1C[C@H](N(C1)C1CCCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H27N5O4/c1-2-19-17(26)14-8-12(10-23(14)13-5-3-4-6-13)21-15(24)7-11-9-20-18(27)22-16(11)25/h9,12-14H,2-8,10H2,1H3,(H,19,26)(H,21,24)(H2,20,22,25,27)/t12-,14-/m0/s1
• InChIKey: ZXYVGSPTFXJPSW-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclopentyl-4-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamido]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclopentyl-4-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetamido]-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclopentyl-4-{[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]amino}-N-ethyl-L-prolinamide

理论计算性质

Provided by Chembridge

• LOG S: -2.77
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 4
• Log P: -0.57

JChem

• 摩尔折射率: 97.608 cm^3
• 极化性: 37.907425 Å^3
• 极化表面积: 119.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.6804695
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.4765298
• LogD (pH = 7.4): -1.7338314
• Log P: -1.2472754