(2R)-2-cyclohexyl-1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-hydroxyethan-1-one

• ChemBase编号: 747391
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CCC1)[C@@H](C1CCCCC1)O
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)[C@@H](C1CCCCC1)O
• InChI: InChI=1S/C20H29FN2O2/c21-18-9-4-6-16(14-18)15-22-10-5-11-23(13-12-22)20(25)19(24)17-7-2-1-3-8-17/h4,6,9,14,17,19,24H,1-3,5,7-8,10-13,15H2/t19-/m1/s1
• InChIKey: BMJCEWIVBDGGHT-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-hydroxyethan-1-one
• IUPAC传统名: (2R)-2-cyclohexyl-1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-hydroxyethanone
• 别名: (1R)-1-cyclohexyl-2-[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.929449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0229194
• LogD (pH = 7.4): 2.497551
• Log P: 2.7003098
• 摩尔折射率: 97.1963 cm^3
• 极化性: 37.661537 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.43
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4