4-{2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 783681
• 分子式: C15H25N7O2S
• 平均质量: 367.4697
• 单一同位素质量: 367.17904408
• SMILES: n1c(n[nH]c1SCC(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C)N
• Canonical SMILES: Nc1n[nH]c(n1)SCC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C15H25N7O2S/c1-20-6-5-15(4-3-11(20)23)10-22(8-7-21(15)2)12(24)9-25-14-17-13(16)18-19-14/h3-10H2,1-2H3,(H3,16,17,18,19)
• InChIKey: ZNYSBHYHYZGGKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[(3-amino-1H-1,2,4-triazol-5-yl)thio]acetyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 11.448878
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.007539
• LogD (pH = 7.4): -1.3967133
• Log P: -1.0765468
• 摩尔折射率: 99.3068 cm^3
• 极化性: 36.96529 Å^3
• 极化表面积: 111.45 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: 2
• Log P: -0.06
• LOG S: -3.14
• 极化表面积: 111.45 Å^2
• 可自由旋转的化学键: 3