8-(3-cyclopentylpropyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 646956
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(C(=O)CCC2(C1)CN(CCCC1CCCC1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)CCCC1CCCC1
• InChI: InChI=1S/C22H36N4O/c27-21-8-11-22(17-26(21)14-9-20-15-23-18-24-20)10-4-13-25(16-22)12-3-7-19-5-1-2-6-19/h15,18-19H,1-14,16-17H2,(H,23,24)
• InChIKey: NFKGLVSDRCSCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-cyclopentylpropyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-cyclopentylpropyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-cyclopentylpropyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5588342
• LogD (pH = 7.4): 0.39297828
• Log P: 2.636006
• 摩尔折射率: 109.1638 cm^3
• 极化性: 42.68089 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.95
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7