(3S,4S)-4-(pyridin-2-yl)-1-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 654495
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H24N4O3/c1-12-13(2)21-23(14(12)3)9-7-18(24)22-10-15(16(11-22)19(25)26)17-6-4-5-8-20-17/h4-6,8,15-16H,7,9-11H2,1-3H3,(H,25,26)/t15-,16-/m1/s1
• InChIKey: WGDTTXKTIBCGEN-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(pyridin-2-yl)-1-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-(pyridin-2-yl)-1-[3-(trimethylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-pyridin-2-yl-1-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7601578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90488625
• LogD (pH = 7.4): -2.4067683
• Log P: -0.16551495
• 摩尔折射率: 107.7051 cm^3
• 极化性: 36.87688 Å^3
• 极化表面积: 88.32 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: 1
• Log P: 1.37
• LOG S: -1.67
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5