4-({2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}methyl)-N-(pyridin-3-yl)benzamide

• ChemBase编号: 484357
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C12(N=C(NC1=O)C)CCN(CC2)Cc1ccc(C(=O)Nc2cnccc2)cc1
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)Cc1ccc(cc1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-15-23-20(28)21(25-15)8-11-26(12-9-21)14-16-4-6-17(7-5-16)19(27)24-18-3-2-10-22-13-18/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,24,27)(H,23,25,28)
• InChIKey: ZXZZGFXQGPYQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}methyl)-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 4-({2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}methyl)-N-(pyridin-3-yl)benzamide
• 别名: 4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.104422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1149616
• LogD (pH = 7.4): -0.32182863
• Log P: 0.7496253
• 摩尔折射率: 107.9066 cm^3
• 极化性: 40.615192 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.51
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 4