7-(cyclopropylmethyl)-2-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 829312
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1nnn(c1)c1ccccc1)CC1CC1
• InChI: InChI=1S/C21H25N5O2/c27-19(18-14-26(23-22-18)17-5-2-1-3-6-17)25-12-10-21(15-25)9-4-11-24(20(21)28)13-16-7-8-16/h1-3,5-6,14,16H,4,7-13,15H2
• InChIKey: REXYYMDWVREGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(1-phenyl-1,2,3-triazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0945163
• LogD (pH = 7.4): 2.0945175
• Log P: 2.0945175
• 摩尔折射率: 105.8314 cm^3
• 极化性: 40.49908 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.81
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4