N-ethyl-N-methyl-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-sulfonamide

• ChemBase编号: 597633
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C18H28N4O3S/c1-3-20(2)26(24,25)22-12-8-18(9-13-22)7-4-17(23)21(15-18)14-16-5-10-19-11-6-16/h5-6,10-11H,3-4,7-9,12-15H2,1-2H3
• InChIKey: HPKHPGQKSMMRMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-sulfonamide
• IUPAC传统名: N-ethyl-N-methyl-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-sulfonamide
• 别名: N-ethyl-N-methyl-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45805264
• LogD (pH = 7.4): -0.3500673
• Log P: -0.34844768
• 摩尔折射率: 100.7948 cm^3
• 极化性: 39.980705 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.55
• LOG S: -1.51
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3