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

• ChemBase编号: 740536
• 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)CCc2cnccc2)CC1)N(C)C
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H28N4O3S/c1-20(2)26(24,25)22-12-8-18(9-13-22)7-5-17(23)21(15-18)11-6-16-4-3-10-19-14-16/h3-4,10,14H,5-9,11-13,15H2,1-2H3
• InChIKey: BELFZVOGCXZILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-sulfonamide
• 别名: N,N-dimethyl-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): -0.50747645
• LogD (pH = 7.4): -0.41789976
• Log P: -0.41659442
• 摩尔折射率: 100.8012 cm^3
• 极化性: 39.982834 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: -0.54
• LOG S: -1.52
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3