7-methyl-2-[(4-methylpiperazin-1-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 521256
• 分子式: C14H26N4O3S
• 平均质量: 330.44624
• 单一同位素质量: 330.17256171
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(CCC2)C)CC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C14H26N4O3S/c1-15-8-10-17(11-9-15)22(20,21)18-7-5-14(12-18)4-3-6-16(2)13(14)19/h3-12H2,1-2H3
• InChIKey: RQJZSMITVOVBQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[(4-methylpiperazin-1-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(4-methylpiperazin-1-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(4-methyl-1-piperazinyl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4789948
• LogD (pH = 7.4): -1.3692229
• Log P: -1.2975711
• 摩尔折射率: 85.0914 cm^3
• 极化性: 33.955784 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.72
• LOG S: -1.45
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 0