1-[(2-fluorophenyl)methyl]-4-[1-(hydroxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol

• ChemBase编号: 841838
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: C1(C(=O)N2CC(CN(Cc3c(F)cccc3)CC2)O)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCN(CC(C1)O)Cc1ccccc1F
• InChI: InChI=1S/C17H23FN2O3/c18-15-4-2-1-3-13(15)9-19-7-8-20(11-14(22)10-19)16(23)17(12-21)5-6-17/h1-4,14,21-22H,5-12H2
• InChIKey: OADKSRQCLBXSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-[1-(hydroxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-[1-(hydroxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol
• 别名: 1-(2-fluorobenzyl)-4-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.35515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.65320504
• LogD (pH = 7.4): 0.479732
• Log P: 0.5560629
• 摩尔折射率: 84.7758 cm^3
• 极化性: 32.801918 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.86
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4