(3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 555447
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H18N4O3/c22-16(15-11-4-1-5-14(11)19-20-15)21-8-12(13(9-21)17(23)24)10-3-2-6-18-7-10/h2-3,6-7,12-13H,1,4-5,8-9H2,(H,19,20)(H,23,24)/t12-,13+/m0/s1
• InChIKey: OQBUELWMUZQWAL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-pyridin-3-yl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7299943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7681237
• LogD (pH = 7.4): -2.3449714
• Log P: -0.16281885
• 摩尔折射率: 87.1945 cm^3
• 极化性: 32.37339 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.55
• LOG S: -1.12
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3