7-(2-hydroxyethyl)-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 328557
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(n(cnn1)C(C)C)CN1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1nncn1C(C)C
• InChI: InChI=1S/C16H27N5O2/c1-13(2)21-12-17-18-14(21)10-19-7-5-16(11-19)4-3-6-20(8-9-22)15(16)23/h12-13,22H,3-11H2,1-2H3
• InChIKey: QSZQZOQZFDMUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0499332
• LogD (pH = 7.4): -1.3342205
• Log P: -0.8322466
• 摩尔折射率: 90.068 cm^3
• 极化性: 33.888878 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.96
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5