6-[4-(4-methylpiperazin-1-yl)benzoyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 761125
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(C(=O)c1ccc(N3CCN(CC3)C)cc1)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)C(=O)c1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C27H34N4O2S/c1-29-15-17-30(18-16-29)22-7-3-20(4-8-22)26(33)31-13-11-27(12-14-31)19-24(27)25(32)28-21-5-9-23(34-2)10-6-21/h3-10,24H,11-19H2,1-2H3,(H,28,32)
• InChIKey: KKVKOVWUROPJKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-methylpiperazin-1-yl)benzoyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[4-(4-methylpiperazin-1-yl)benzoyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(4-methyl-1-piperazinyl)benzoyl]-N-[4-(methylthio)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2431158
• LogD (pH = 7.4): 2.9653382
• Log P: 3.4853716
• 摩尔折射率: 142.0481 cm^3
• 极化性: 53.253536 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -6.11
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4