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

• ChemBase编号: 505555
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: n1(c(nnc1)SCC(=O)N1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CSc1nncn1C
• InChI: InChI=1S/C21H29N5OS/c1-17-5-3-6-18(11-17)12-25-9-4-7-21(14-25)8-10-26(15-21)19(27)13-28-20-23-22-16-24(20)2/h3,5-6,11,16H,4,7-10,12-15H2,1-2H3
• InChIKey: QZNHWPSILMWDCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.734753
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1963307
• LogD (pH = 7.4): 0.3792053
• Log P: 2.0232031
• 摩尔折射率: 116.6411 cm^3
• 极化性: 43.98821 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -4.1
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5