2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 707319
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(nc(nn1C)C)CN1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1nc(nn1C)C
• InChI: InChI=1S/C16H27N5O2/c1-13-17-14(19(2)18-13)11-20-8-6-16(12-20)5-4-7-21(15(16)22)9-10-23-3/h4-12H2,1-3H3
• InChIKey: YGDDHHSABCVMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(dimethyl-1,2,4-triazol-3-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,3-dimethyl-1H-1,2,4-triazol-5-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): -1.9336051
• LogD (pH = 7.4): -0.2503856
• Log P: 0.16965348
• 摩尔折射率: 100.286 cm^3
• 极化性: 33.873974 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 0.14
• LOG S: -2.97
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5