4-[({3-azaspiro[5.5]undecan-9-yl}amino)methyl]benzene-1-sulfonamide

• ChemBase编号: 772752
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: S(=O)(=O)(c1ccc(CNC2CCC3(CC2)CCNCC3)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H27N3O2S/c18-23(21,22)16-3-1-14(2-4-16)13-20-15-5-7-17(8-6-15)9-11-19-12-10-17/h1-4,15,19-20H,5-13H2,(H2,18,21,22)
• InChIKey: VEPJFYQMJBHCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({3-azaspiro[5.5]undecan-9-yl}amino)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-({3-azaspiro[5.5]undecan-9-ylamino}methyl)benzenesulfonamide
• 别名: 4-[(3-azaspiro[5.5]undec-9-ylamino)methyl]benzenesulfonamide

理论计算性质

Provided by Chembridge

• LOG S: -1.77
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 1.31

JChem

• 摩尔折射率: 92.732 cm^3
• 极化性: 37.44621 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.116009
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.047078
• LogD (pH = 7.4): -3.6368911
• Log P: 0.6880169