1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(pyrrolidin-3-yl)ethan-1-one

• ChemBase编号: 325067
• 分子式: C18H26FN3O
• 平均质量: 319.4169432
• 单一同位素质量: 319.20599069
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CCC1)CC1CNCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)CC1CCNC1
• InChI: InChI=1S/C18H26FN3O/c19-17-4-1-3-16(11-17)14-21-7-2-8-22(10-9-21)18(23)12-15-5-6-20-13-15/h1,3-4,11,15,20H,2,5-10,12-14H2
• InChIKey: HVUVFRGLTJBIPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(pyrrolidin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(pyrrolidin-3-yl)ethanone
• 别名: 1-(3-fluorobenzyl)-4-(pyrrolidin-3-ylacetyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.966908
• LogD (pH = 7.4): -2.3063657
• Log P: 1.1168826
• 摩尔折射率: 90.3325 cm^3
• 极化性: 34.879456 Å^3
• 极化表面积: 35.58 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: 1.58
• LOG S: -2.88
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4