2-(3-methoxypropyl)-9-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 751982
• 分子式: C18H29N5O3S
• 平均质量: 395.51956
• 单一同位素质量: 395.19911081
• SMILES: n1c([nH]nc1C)SCC(=O)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)CSc2[nH]nc(n2)C)CCC1=O
• InChI: InChI=1S/C18H29N5O3S/c1-14-19-17(21-20-14)27-12-16(25)22-9-6-18(7-10-22)5-4-15(24)23(13-18)8-3-11-26-2/h3-13H2,1-2H3,(H,19,20,21)
• InChIKey: VTAJKCWXIJVHPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.275521
• LogD (pH = 7.4): 0.22716044
• Log P: 0.27618927
• 摩尔折射率: 106.6949 cm^3
• 极化性: 40.429867 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.62
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7