9-[(1-propyl-1H-imidazol-2-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 647537
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(n(ccn1)CCC)CN1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C23H33N5O/c1-2-13-27-17-12-25-21(27)18-26-15-9-23(10-16-26)8-6-22(29)28(19-23)14-7-20-5-3-4-11-24-20/h3-5,11-12,17H,2,6-10,13-16,18-19H2,1H3
• InChIKey: DTSHPGLDBIKMPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-propyl-1H-imidazol-2-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1-propylimidazol-2-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-propyl-1H-imidazol-2-yl)methyl]-2-(2-pyridin-2-ylethyl)-2,9-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): -0.14039196
• LogD (pH = 7.4): 1.390628
• Log P: 1.6821741
• 摩尔折射率: 114.8468 cm^3
• 极化性: 44.65575 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.56
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7