3-methyl-1-[4-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}sulfonyl)phenyl]urea

• ChemBase编号: 758858
• 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(CC2)C)CCC1)c1ccc(NC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C17H26N4O3S/c1-18-16(22)19-14-4-6-15(7-5-14)25(23,24)21-10-3-8-17(13-21)9-11-20(2)12-17/h4-7H,3,8-13H2,1-2H3,(H2,18,19,22)
• InChIKey: VNJGRJCDSLQOJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[4-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}sulfonyl)phenyl]urea
• IUPAC传统名: 3-methyl-1-(4-{2-methyl-2,7-diazaspiro[4.5]decan-7-ylsulfonyl}phenyl)urea
• 别名: N-methyl-N'-{4-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)sulfonyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 12.720694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9880457
• LogD (pH = 7.4): -0.21492621
• Log P: 0.7022519
• 摩尔折射率: 99.2273 cm^3
• 极化性: 38.285847 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.78
• LOG S: -3.39
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2