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

• ChemBase编号: 716522
• 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)CN1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)Cc1nncn1C(C)C)C
• InChI: InChI=1S/C17H29N5O/c1-13(2)21-8-5-6-17(16(21)23)7-9-20(11-17)10-15-19-18-12-22(15)14(3)4/h12-14H,5-11H2,1-4H3
• InChIKey: QGUGJEVBWWTUSR-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5435447
• LogD (pH = 7.4): 0.15984531
• Log P: 0.6312384
• 摩尔折射率: 92.9431 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: 1.63
• LOG S: -2.92
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4