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

• ChemBase编号: 444532
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(n(cnn1)C(C)C)CN1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2nncn2C(C)C)CCC1=O
• InChI: InChI=1S/C18H31N5O2/c1-15(2)23-14-19-20-16(23)12-21-8-6-18(7-9-21)5-4-17(24)22(13-18)10-11-25-3/h14-15H,4-13H2,1-3H3
• InChIKey: WDYSGCXLMOGJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-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: 9-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8632653
• LogD (pH = 7.4): -0.43333703
• Log P: -0.25648576
• 摩尔折射率: 99.3684 cm^3
• 极化性: 37.63164 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.36
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6