N-[(3R,4S)-1-cyclopentyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 544313
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N[C@@H]1[C@H](CN(C1)C1CCCC1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)Cn1ccc(=O)[nH]c1=O)C1CCCC1)C
• InChI: InChI=1S/C18H28N4O3/c1-12(2)14-9-22(13-5-3-4-6-13)10-15(14)19-17(24)11-21-8-7-16(23)20-18(21)25/h7-8,12-15H,3-6,9-11H2,1-2H3,(H,19,24)(H,20,23,25)/t14-,15+/m1/s1
• InChIKey: KNXWUVYONMXQRT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclopentyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-cyclopentyl-4-isopropylpyrrolidin-3-yl]-2-(2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-cyclopentyl-4-isopropyl-3-pyrrolidinyl]-2-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.469911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6410666
• LogD (pH = 7.4): -1.5701137
• Log P: 0.14925225
• 摩尔折射率: 94.2344 cm^3
• 极化性: 36.63832 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.53
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5