5-{4-[(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)methyl]phenoxy}-1-azabicyclo[3.2.1]octane

• ChemBase编号: 355773
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C(=O)(N1CCN(Cc2ccc(OC34CN(CC3)CCC4)cc2)CCC1)C1CC1
• Canonical SMILES: O=C(C1CC1)N1CCCN(CC1)Cc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C23H33N3O2/c27-22(20-5-6-20)26-13-2-12-24(15-16-26)17-19-3-7-21(8-4-19)28-23-9-1-11-25(18-23)14-10-23/h3-4,7-8,20H,1-2,5-6,9-18H2
• InChIKey: XREGABQTMOKSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)methyl]phenoxy}-1-azabicyclo[3.2.1]octane
• IUPAC传统名: 5-{4-[(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)methyl]phenoxy}-1-azabicyclo[3.2.1]octane
• 别名: 5-(4-{[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5353005
• LogD (pH = 7.4): -0.7548217
• Log P: 1.9671538
• 摩尔折射率: 111.6661 cm^3
• 极化性: 43.655827 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.81
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5