2-methanesulfonyl-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 602917
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CC1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)S(=O)(=O)C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H28N2O3S/c1-15(2)17-7-5-16(6-8-17)13-20-11-4-9-19(18(20)22)10-12-21(14-19)25(3,23)24/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: GOXMMAKDQXEBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-methanesulfonyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-isopropylbenzyl)-2-(methylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8334937
• LogD (pH = 7.4): 1.833494
• Log P: 1.833494
• 摩尔折射率: 99.2766 cm^3
• 极化性: 39.255146 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.42
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2