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

• ChemBase编号: 746690
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)C
• InChI: InChI=1S/C19H30N4O3S/c1-3-21(2)27(25,26)23-13-9-19(10-14-23)8-6-18(24)22(16-19)12-7-17-5-4-11-20-15-17/h4-5,11,15H,3,6-10,12-14,16H2,1-2H3
• InChIKey: HOQSCCFFDDITER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-sulfonamide
• IUPAC传统名: N-ethyl-N-methyl-3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-sulfonamide
• 别名: N-ethyl-N-methyl-3-oxo-2-(2-pyridin-3-ylethyl)-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): -0.15066823
• LogD (pH = 7.4): -0.061091814
• Log P: -0.05978646
• 摩尔折射率: 105.5498 cm^3
• 极化性: 41.818886 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.08
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4