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

• ChemBase编号: 468776
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(c2c(N3CCCC3)nccn2)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)c1nccnc1N1CCCC1
• InChI: InChI=1S/C18H21N5O2/c24-18(25)15-12-23(11-14(15)13-3-5-19-6-4-13)17-16(20-7-8-21-17)22-9-1-2-10-22/h3-8,14-15H,1-2,9-12H2,(H,24,25)/t14-,15+/m0/s1
• InChIKey: XWVMOLKQJPUGNT-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8305871
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.08302013
• LogD (pH = 7.4): -1.6660508
• Log P: 0.4202314
• 摩尔折射率: 94.806 cm^3
• 极化性: 35.162872 Å^3
• 极化表面积: 82.45 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -0.72
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4