2-(2-hydroxyethyl)-9-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 433822
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(n(cnn1)C(C)C)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2nncn2C(C)C)CCC1=O
• InChI: InChI=1S/C17H29N5O2/c1-14(2)22-13-18-19-15(22)11-20-7-5-17(6-8-20)4-3-16(24)21(12-17)9-10-23/h13-14,23H,3-12H2,1-2H3
• InChIKey: HDRDDNRNXHRNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5063918
• LogD (pH = 7.4): -1.0764636
• Log P: -0.89961225
• 摩尔折射率: 94.6172 cm^3
• 极化性: 35.72418 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: 0.09
• LOG S: -3.03
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5