3-amino-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 648699
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(C(=O)O)(CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C15H24N4O2/c16-15(14(20)21)6-7-19(10-15)9-12-8-17-18-13(12)11-4-2-1-3-5-11/h8,11H,1-7,9-10,16H2,(H,17,18)(H,20,21)
• InChIKey: QGTJNJUELBVUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.91835403
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1232932
• LogD (pH = 7.4): -1.0296255
• Log P: -1.0270178
• 摩尔折射率: 80.7226 cm^3
• 极化性: 31.270372 Å^3
• 极化表面积: 95.24 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: 3
• Log P: 1.0
• LOG S: -4.26
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 4