2-ethyl-8-[(3-methylphenyl)methanesulfonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 791705
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S(=O)(=O)(N1CC2(CN(C(=O)CC2)CC)CCC1)Cc1cc(ccc1)C
• Canonical SMILES: CCN1CC2(CCCN(C2)S(=O)(=O)Cc2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C19H28N2O3S/c1-3-20-14-19(10-8-18(20)22)9-5-11-21(15-19)25(23,24)13-17-7-4-6-16(2)12-17/h4,6-7,12H,3,5,8-11,13-15H2,1-2H3
• InChIKey: JOKQKJRGYVABNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[(3-methylphenyl)methanesulfonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[(3-methylphenyl)methanesulfonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(3-methylbenzyl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6994449
• LogD (pH = 7.4): 1.6994451
• Log P: 1.6994451
• 摩尔折射率: 99.3946 cm^3
• 极化性: 39.256275 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.35
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3