2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 438832
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(cc4)C(C)C)CCC3)CC2)c(nns1)C
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1snnc1C)C
• InChI: InChI=1S/C22H30N4OS/c1-16(2)19-7-5-18(6-8-19)13-25-11-4-9-22(14-25)10-12-26(15-22)21(27)20-17(3)23-24-28-20/h5-8,16H,4,9-15H2,1-3H3
• InChIKey: KSPHAFBKZWHMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-isopropylbenzyl)-2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57175106
• LogD (pH = 7.4): 2.2566633
• Log P: 3.64105
• 摩尔折射率: 115.1884 cm^3
• 极化性: 43.547512 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.64
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3