8-[(1-propyl-1H-imidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 388765
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1n(ccn1)CCC)CCC2)Cc1cnccc1
• Canonical SMILES: CCCn1ccnc1CN1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C22H31N5O/c1-2-11-26-13-10-24-20(26)16-25-12-4-7-22(17-25)8-6-21(28)27(18-22)15-19-5-3-9-23-14-19/h3,5,9-10,13-14H,2,4,6-8,11-12,15-18H2,1H3
• InChIKey: JNNSHPNPCNSQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-propyl-1H-imidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(1-propylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1-propyl-1H-imidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20065422
• LogD (pH = 7.4): 1.2855152
• Log P: 1.5195969
• 摩尔折射率: 110.5156 cm^3
• 极化性: 42.810936 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.1
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6