{9-[(4-methylpiperazin-1-yl)sulfonyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 837072
• 分子式: C15H30N4O3S
• 平均质量: 346.4887
• 单一同位素质量: 346.20386184
• SMILES: S(=O)(=O)(N1CCN(CC1)C)N1CCC2(C(CNCC2)CO)CC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)S(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C15H30N4O3S/c1-17-8-10-19(11-9-17)23(21,22)18-6-3-15(4-7-18)2-5-16-12-14(15)13-20/h14,16,20H,2-13H2,1H3
• InChIKey: OTJLXZVOEDSIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(4-methylpiperazin-1-yl)sulfonyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: [9-(4-methylpiperazin-1-ylsulfonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: {9-[(4-methylpiperazin-1-yl)sulfonyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.414201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.9397564
• LogD (pH = 7.4): -4.49662
• Log P: -1.982141
• 摩尔折射率: 91.1759 cm^3
• 极化性: 36.70899 Å^3
• 极化表面积: 76.12 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: 5
• 质子供体: 2
• Log P: -2.37
• LOG S: -0.004
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 1