7-(cyclopropylmethyl)-2-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 690533
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CSc2nc(n[nH]2)CC)CC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C18H27N5O2S/c1-2-14-19-17(21-20-14)26-11-15(24)23-9-7-18(12-23)6-3-8-22(16(18)25)10-13-4-5-13/h13H,2-12H2,1H3,(H,19,20,21)
• InChIKey: NBAKYFPUQZLVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7610831
• LogD (pH = 7.4): 1.705749
• Log P: 1.7618512
• 摩尔折射率: 102.8057 cm^3
• 极化性: 38.987747 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.4
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6