(2S,4R)-4-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamido]-N-(propan-2-yl)-1-propylpyrrolidine-2-carboxamide

• ChemBase编号: 834547
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N[C@@H]1C[C@H](N(C1)CCC)C(=O)NC(C)C
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)NC(C)C)NC(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H29N5O4/c1-4-7-23-11-13(10-14(23)17(26)19-12(2)3)20-15(24)5-8-22-9-6-16(25)21-18(22)27/h6,9,12-14H,4-5,7-8,10-11H2,1-3H3,(H,19,26)(H,20,24)(H,21,25,27)/t13-,14+/m1/s1
• InChIKey: RVRGBXFQXSLXIO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamido]-N-(propan-2-yl)-1-propylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamido]-N-isopropyl-1-propylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoyl]amino}-N-isopropyl-1-propyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.764112
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.710648
• LogD (pH = 7.4): -1.0989068
• Log P: -0.7736527
• 摩尔折射率: 99.9434 cm^3
• 极化性: 38.621044 Å^3
• 极化表面积: 110.85 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: 5
• 质子供体: 3
• Log P: -1.41
• LOG S: -2.07
• 极化表面积: 116.3 Å^2
• 可自由旋转的化学键: 8