7-(cyclopropylmethyl)-2-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 510845
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2ccc(c3nc[nH]n3)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(cc1)c1n[nH]cn1)CC1CC1
• InChI: InChI=1S/C21H25N5O2/c27-19(17-6-4-16(5-7-17)18-22-14-23-24-18)26-11-9-21(13-26)8-1-10-25(20(21)28)12-15-2-3-15/h4-7,14-15H,1-3,8-13H2,(H,22,23,24)
• InChIKey: YSXYNQHGWPGIRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.440565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9704548
• LogD (pH = 7.4): 1.9666829
• Log P: 1.970548
• 摩尔折射率: 117.7573 cm^3
• 极化性: 40.48973 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 1.32
• LOG S: -3.09
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4