(1S,3R)-N-(2-ethylbutyl)-3-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]cyclopentane-1-carboxamide

• ChemBase编号: 493441
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N[C@H]1C[C@@H](C(=O)NCC(CC)CC)CC1
• Canonical SMILES: CCC(CNC(=O)[C@H]1CC[C@H](C1)NC(=O)Cn1cc(C)c(=O)[nH]c1=O)CC
• InChI: InChI=1S/C19H30N4O4/c1-4-13(5-2)9-20-18(26)14-6-7-15(8-14)21-16(24)11-23-10-12(3)17(25)22-19(23)27/h10,13-15H,4-9,11H2,1-3H3,(H,20,26)(H,21,24)(H,22,25,27)/t14-,15+/m0/s1
• InChIKey: ZBGNLGIPNHEGCX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-(2-ethylbutyl)-3-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-(2-ethylbutyl)-3-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamido]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-(2-ethylbutyl)-3-{[(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.001415
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7862588
• LogD (pH = 7.4): 0.78519905
• Log P: 0.78627264
• 摩尔折射率: 100.3448 cm^3
• 极化性: 38.922726 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.33
• LOG S: -3.55
• 极化表面积: 113.06 Å^2
• 可自由旋转的化学键: 8