(2S,4S)-4-cyclopentaneamido-N-ethyl-1-(4-methylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 628020
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)c2c(ncnc2)C)[C@H](C(=O)NCC)C[C@H](NC(=O)C2CCCC2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cncnc1C)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H27N5O3/c1-3-21-18(26)16-8-14(23-17(25)13-6-4-5-7-13)10-24(16)19(27)15-9-20-11-22-12(15)2/h9,11,13-14,16H,3-8,10H2,1-2H3,(H,21,26)(H,23,25)/t14-,16-/m0/s1
• InChIKey: DALFEYXKCIUXLN-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclopentaneamido-N-ethyl-1-(4-methylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclopentaneamido-N-ethyl-1-(4-methylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclopentylcarbonyl)amino]-N-ethyl-1-[(4-methylpyrimidin-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.70735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.418445
• LogD (pH = 7.4): -0.41842303
• Log P: -0.41842273
• 摩尔折射率: 100.0444 cm^3
• 极化性: 38.104053 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: -1.65
• LOG S: -1.82
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5