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

• ChemBase编号: 704287
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(n(cnn1)C(C)C)CN1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2nncn2C(C)C)CCC1=O
• InChI: InChI=1S/C17H29N5O/c1-4-21-12-17(6-5-16(21)23)7-9-20(10-8-17)11-15-19-18-13-22(15)14(2)3/h13-14H,4-12H2,1-3H3
• InChIKey: UEBLURWCVSVQRN-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4594818
• LogD (pH = 7.4): -0.029553585
• Log P: 0.1472977
• 摩尔折射率: 93.0735 cm^3
• 极化性: 35.08553 Å^3
• 极化表面积: 54.26 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: 1.24
• LOG S: -2.59
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4