2-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-2-azaspiro[4.5]decan-3-one

• ChemBase编号: 527613
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CC2(C1)CCCCC2)CC(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C22H31N3O2/c26-20-16-22(10-5-2-6-11-22)18-25(20)17-21(27)24-13-7-12-23(14-15-24)19-8-3-1-4-9-19/h1,3-4,8-9H,2,5-7,10-18H2
• InChIKey: KMKJWRIOEGWEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-2-azaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-2-azaspiro[4.5]decan-3-one
• 别名: 2-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-2-azaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.465015
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.090051
• LogD (pH = 7.4): 2.172454
• Log P: 2.1736128
• 摩尔折射率: 107.1393 cm^3
• 极化性: 41.16403 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.44
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3