(3S,5R)-1-(4-propylpyrimidine-5-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 511617
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)c2c(ncnc2)CCC)C[C@H](C(=O)N2CCCC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: CCCc1ncncc1C(=O)N1C[C@H](C[C@H](C1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C19H26N4O4/c1-2-5-16-15(9-20-12-21-16)18(25)23-10-13(8-14(11-23)19(26)27)17(24)22-6-3-4-7-22/h9,12-14H,2-8,10-11H2,1H3,(H,26,27)/t13-,14+/m1/s1
• InChIKey: QLICPFAJCZHWHV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(4-propylpyrimidine-5-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(4-propylpyrimidine-5-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(4-propyl-5-pyrimidinyl)carbonyl]-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7829368
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4421102
• LogD (pH = 7.4): -2.9927459
• Log P: 0.27807963
• 摩尔折射率: 98.8839 cm^3
• 极化性: 37.43612 Å^3
• 极化表面积: 103.7 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: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.04
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5