(3R,5S)-5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 446935
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: C(=O)(N1CCN(Cc2c(F)cccc2)CCC1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C17H24FN3O2/c18-15-5-2-1-4-13(15)12-20-6-3-7-21(9-8-20)17(23)16-10-14(22)11-19-16/h1-2,4-5,14,16,19,22H,3,6-12H2/t14-,16+/m1/s1
• InChIKey: PXBBSPZZLKJHDS-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidin-3-ol
• 别名: (3R,5S)-5-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2764277
• LogD (pH = 7.4): -1.6704293
• Log P: 0.16982487
• 摩尔折射率: 86.7423 cm^3
• 极化性: 33.679367 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.85
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3