2-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 556649
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCc2nc([nH]n2)N)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C14H22N6O2/c1-19-7-2-5-14(12(19)22)6-8-20(9-14)11(21)4-3-10-16-13(15)18-17-10/h2-9H2,1H3,(H3,15,16,17,18)
• InChIKey: HUIWWJFXNJOILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49581143
• LogD (pH = 7.4): -0.49967065
• Log P: -0.46363184
• 摩尔折射率: 82.8394 cm^3
• 极化性: 30.53145 Å^3
• 极化表面积: 108.21 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: 4
• 质子供体: 2
• Log P: -1.1
• LOG S: -1.8
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 3