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

• ChemBase编号: 584834
• 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)CN1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1nncn1C(C)C
• InChI: InChI=1S/C17H29N5O2/c1-14(2)22-13-18-19-15(22)11-20-8-6-17(12-20)5-4-7-21(16(17)23)9-10-24-3/h13-14H,4-12H2,1-3H3
• InChIKey: MMZJEFQZRUNKNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4068067
• LogD (pH = 7.4): -0.691094
• Log P: -0.18912007
• 摩尔折射率: 94.8192 cm^3
• 极化性: 35.7951 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: 0.76
• LOG S: -2.29
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6