(3S,4S)-4-(pyridin-2-yl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 419352
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: [C@@H]1([C@@H](CN(C1)c1nc(C(=O)N2CCCC2)cnc1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H21N5O3/c25-18(23-7-3-4-8-23)16-9-20-10-17(22-16)24-11-13(14(12-24)19(26)27)15-5-1-2-6-21-15/h1-2,5-6,9-10,13-14H,3-4,7-8,11-12H2,(H,26,27)/t13-,14-/m1/s1
• InChIKey: OJDDYSORBGNRRR-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(pyridin-2-yl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-(pyridin-2-yl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-pyridin-2-yl-1-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2732291
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4864895
• LogD (pH = 7.4): -2.7909968
• Log P: -0.593584
• 摩尔折射率: 98.0888 cm^3
• 极化性: 36.90227 Å^3
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -1.72
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4