2-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,4-diazepan-6-yl}acetic acid

• ChemBase编号: 470015
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(ncc(CN2CC(CC(=O)O)CNCC2)cn1)C1CCCCC1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H28N4O2/c23-17(24)8-14-9-19-6-7-22(12-14)13-15-10-20-18(21-11-15)16-4-2-1-3-5-16/h10-11,14,16,19H,1-9,12-13H2,(H,23,24)
• InChIKey: UQYSKAJXHCYVNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,4-diazepan-6-yl}acetic acid
• IUPAC传统名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,4-diazepan-6-yl}acetic acid
• 别名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,4-diazepan-6-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.379249
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0594833
• LogD (pH = 7.4): -1.1257923
• Log P: -1.0949383
• 摩尔折射率: 93.3952 cm^3
• 极化性: 36.349754 Å^3
• 极化表面积: 78.35 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: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -4.55
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5