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

• ChemBase编号: 345774
• 分子式: C16H30N4O3S
• 平均质量: 358.4994
• 单一同位素质量: 358.20386184
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(C(C)C)CCC2)CC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C16H30N4O3S/c1-14(2)20-7-4-5-16(15(20)21)6-8-19(13-16)24(22,23)18-11-9-17(3)10-12-18/h14H,4-13H2,1-3H3
• InChIKey: FPRNNLZVEHNSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methylpiperazin-1-yl)sulfonyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-(4-methylpiperazin-1-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(4-methylpiperazin-1-yl)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): -1.7056122
• LogD (pH = 7.4): -0.59583986
• Log P: -0.52418804
• 摩尔折射率: 94.2588 cm^3
• 极化性: 37.621788 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.84
• LOG S: -2.41
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 1