3-methyl-1-[4-({3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}sulfonyl)phenyl]urea

• ChemBase编号: 784111
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: S(=O)(=O)(N1CCC2(CCN(CC2)C)CCC1)c1ccc(NC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC2(CC1)CCN(CC2)C
• InChI: InChI=1S/C19H30N4O3S/c1-20-18(24)21-16-4-6-17(7-5-16)27(25,26)23-12-3-8-19(11-15-23)9-13-22(2)14-10-19/h4-7H,3,8-15H2,1-2H3,(H2,20,21,24)
• InChIKey: USUDFSYXTFKWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[4-({3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}sulfonyl)phenyl]urea
• IUPAC传统名: 3-methyl-1-(4-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-ylsulfonyl}phenyl)urea
• 别名: N-methyl-N'-{4-[(3-methyl-3,9-diazaspiro[5.6]dodec-9-yl)sulfonyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 12.721603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1807704
• LogD (pH = 7.4): -1.2746398
• Log P: 1.2795743
• 摩尔折射率: 108.7373 cm^3
• 极化性: 41.95797 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: 2.53
• LOG S: -4.24
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2