2-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-6-yl}acetic acid

• ChemBase编号: 791350
• 分子式: C14H19F3N4O2
• 平均质量: 332.3214696
• 单一同位素质量: 332.14601053
• SMILES: c1(N2CC(CC(=O)O)CNCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: OC(=O)CC1CNCCN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H19F3N4O2/c15-14(16,17)3-1-11-2-4-19-13(20-11)21-6-5-18-8-10(9-21)7-12(22)23/h2,4,10,18H,1,3,5-9H2,(H,22,23)
• InChIKey: XCMXIUPHWHISCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-6-yl}acetic acid
• IUPAC传统名: {1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-6-yl}acetic acid
• 别名: {1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-6-yl}acetic acid

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.0459751
• LogD (pH = 7.4): -1.0424299
• Log P: -1.0414065
• 摩尔折射率: 78.0032 cm^3
• 极化性: 28.778296 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.6813731
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 1.47
• LOG S: -4.95
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5