(2S,4S)-4-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]-N-ethyl-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 578292
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N[C@H]1C[C@H](N(C1)CC#CCC)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC#CCC)NC(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H25N5O4/c1-3-5-6-8-22-11-13(10-14(22)17(26)19-4-2)20-16(25)12-23-9-7-15(24)21-18(23)27/h7,9,13-14H,3-4,8,10-12H2,1-2H3,(H,19,26)(H,20,25)(H,21,24,27)/t13-,14-/m0/s1
• InChIKey: FDAUGKJEYZEJCW-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746956
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5654923
• LogD (pH = 7.4): -0.8252503
• Log P: -0.797489
• 摩尔折射率: 99.2346 cm^3
• 极化性: 37.537647 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: -1.18
• LOG S: -2.24
• 极化表面积: 116.3 Å^2
• 可自由旋转的化学键: 8