2-methyl-4-phenyl-9-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 480179
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C22H30N4OS/c1-3-7-19-20(28-24-23-19)21(27)26-12-10-22(11-13-26)14-18(15-25(2)16-22)17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-16H2,1-2H3
• InChIKey: CRVPBPSTXRPADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-9-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-4-phenyl-9-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-2,9-diazaspiro[5.5]undecane
• 别名: 2-methyl-4-phenyl-9-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25590122
• LogD (pH = 7.4): 1.6373398
• Log P: 3.6041102
• 摩尔折射率: 114.9345 cm^3
• 极化性: 43.551228 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: 3.37
• LOG S: -4.98
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4