N,N-dimethyl-9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-sulfonamide

• ChemBase编号: 475635
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(N1CC2(CN(C(=O)CC2)Cc2ccncc2)CCC1)N(C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCCN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N4O3S/c1-19(2)25(23,24)21-11-3-7-17(14-21)8-4-16(22)20(13-17)12-15-5-9-18-10-6-15/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3
• InChIKey: JWNRDLRHBDWNMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-sulfonamide
• IUPAC传统名: N,N-dimethyl-9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-sulfonamide
• 别名: N,N-dimethyl-9-oxo-8-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecane-2-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.65895337
• LogD (pH = 7.4): -0.5509678
• Log P: -0.5493482
• 摩尔折射率: 95.8922 cm^3
• 极化性: 38.14556 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.96
• LOG S: -1.06
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2