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

• ChemBase编号: 532882
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CSc2nc(n[nH]2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H25N5O2S/c1-12-18-16(20-19-12)25-10-14(23)22-8-6-17(11-22)5-2-7-21(15(17)24)9-13-3-4-13/h13H,2-11H2,1H3,(H,18,19,20)
• InChIKey: KQZKMAUTUCUPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{2-[(3-methyl-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-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{[(3-methyl-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: 8.308698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1122121
• LogD (pH = 7.4): 1.0638524
• Log P: 1.1128813
• 摩尔折射率: 98.1788 cm^3
• 极化性: 37.15505 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 1.17
• LOG S: -2.85
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5