4-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 412535
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CC3(CN(CCCc4ccccc4)CCC3)CC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)N1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-19(18-14-22-20(27)23-18)25-13-10-21(16-25)9-5-12-24(15-21)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,14H,4-5,8-13,15-16H2,(H2,22,23,27)
• InChIKey: ROAREHFEIUASRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,3-dihydroimidazol-2-one
• 别名: 4-{[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 8.963596
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4631822
• LogD (pH = 7.4): -0.1387514
• Log P: 1.111256
• 摩尔折射率: 106.0157 cm^3
• 极化性: 40.527832 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -5.44
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5