1-[(3S,4S)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 443073
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: N1(C(=O)Cn2cncc2)C[C@@H]([C@H](C1)O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)Cn1ccnc1
• InChI: InChI=1S/C20H26FN5O2/c21-16-2-4-17(5-3-16)24-7-1-8-25(11-10-24)18-12-26(13-19(18)27)20(28)14-23-9-6-22-15-23/h2-6,9,15,18-19,27H,1,7-8,10-14H2/t18-,19-/m0/s1
• InChIKey: CVQWQRTUMYDXRP-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(imidazol-1-yl)ethanone
• 别名: (3S*,4S*)-4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(1H-imidazol-1-ylacetyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.1656275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.451515
• LogD (pH = 7.4): -0.24227752
• Log P: 0.41429785
• 摩尔折射率: 104.9229 cm^3
• 极化性: 39.728687 Å^3
• 极化表面积: 64.84 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: 1
• Log P: 0.26
• LOG S: -3.56
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4