7-(cyclobutylmethyl)-2-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 686929
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CSc2n(cnn2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CSc1nncn1C
• InChI: InChI=1S/C18H27N5O2S/c1-21-13-19-20-17(21)26-11-15(24)23-9-7-18(12-23)6-3-8-22(16(18)25)10-14-4-2-5-14/h13-14H,2-12H2,1H3
• InChIKey: JGRNHLHPDYFOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 18.730122
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41445598
• LogD (pH = 7.4): 0.4145797
• Log P: 0.41458127
• 摩尔折射率: 103.3616 cm^3
• 极化性: 38.99782 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.32
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5