3-methyl-7-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 616885
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCn1cnnc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCn1cnnc1
• InChI: InChI=1S/C12H17N5O3/c1-15-6-12(20-11(15)19)3-5-17(7-12)10(18)2-4-16-8-13-14-9-16/h8-9H,2-7H2,1H3
• InChIKey: DAEDSIWRSYCBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[3-(1,2,4-triazol-4-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9615942
• LogD (pH = 7.4): -1.9613221
• Log P: -1.9613186
• 摩尔折射率: 70.9264 cm^3
• 极化性: 26.476692 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.53
• LOG S: -1.24
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3