3-amino-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 654574
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)C2CCCCC2)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C16H24N4O2/c17-16(15(21)22)6-7-20(11-16)10-12-8-18-14(19-9-12)13-4-2-1-3-5-13/h8-9,13H,1-7,10-11,17H2,(H,21,22)
• InChIKey: RLOFWFGXGQHWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.9803585
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.855609
• LogD (pH = 7.4): -1.3690096
• Log P: -1.3808817
• 摩尔折射率: 83.7324 cm^3
• 极化性: 32.67268 Å^3
• 极化表面积: 92.34 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: 6
• 质子供体: 2
• Log P: 0.76
• LOG S: -4.14
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4