2-cyclopentyl-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 765134
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(c[nH]1)C)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C19H30N4O/c1-15-12-20-17(21-15)13-22-10-8-19(9-11-22)7-6-18(24)23(14-19)16-4-2-3-5-16/h12,16H,2-11,13-14H2,1H3,(H,20,21)
• InChIKey: NGDZNMCONDLXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54348856
• LogD (pH = 7.4): 0.97765183
• Log P: 1.2399544
• 摩尔折射率: 95.0493 cm^3
• 极化性: 37.077515 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.34
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3