4-(4-methyl-1H-pyrazol-1-yl)-1-[(2S)-1-(propan-2-yl)pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 833430
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)[C@H]2N(C(C)C)CCC2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)[C@@H]1CCCN1C(C)C)C(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-13(2)21-8-4-5-15(21)16(23)20-9-6-18(7-10-20,17(24)25)22-12-14(3)11-19-22/h11-13,15H,4-10H2,1-3H3,(H,24,25)/t15-/m0/s1
• InChIKey: WUODGCNSBDNSRV-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(2S)-1-(propan-2-yl)pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2S)-1-isopropylpyrrolidine-2-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{[(2S)-1-isopropylpyrrolidin-2-yl]carbonyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4966419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5760942
• LogD (pH = 7.4): -1.5927904
• Log P: -1.574221
• 摩尔折射率: 105.732 cm^3
• 极化性: 36.50471 Å^3
• 极化表面积: 78.67 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: 1.33
• LOG S: -2.88
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4