2-methyl-8-[2-(4-methylphenoxy)ethanesulfonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 580189
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)C2)C)CC1)CCOc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCCS(=O)(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C18H26N2O4S/c1-15-3-5-16(6-4-15)24-11-12-25(22,23)20-9-7-18(8-10-20)13-17(21)19(2)14-18/h3-6H,7-14H2,1-2H3
• InChIKey: MJZLPZPDPWJFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-(4-methylphenoxy)ethanesulfonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[2-(4-methylphenoxy)ethanesulfonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-{[2-(4-methylphenoxy)ethyl]sulfonyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6617374
• LogD (pH = 7.4): 0.6617375
• Log P: 0.6617375
• 摩尔折射率: 96.1386 cm^3
• 极化性: 38.121246 Å^3
• 极化表面积: 66.92 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: 2.18
• LOG S: -3.73
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4