7-[(3-methylphenyl)methyl]-2-(propane-2-sulfonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 594399
• 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(Cc3cc(ccc3)C)CCC2)CC1)C(C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)C(C)C
• InChI: InChI=1S/C19H28N2O3S/c1-15(2)25(23,24)21-11-9-19(14-21)8-5-10-20(18(19)22)13-17-7-4-6-16(3)12-17/h4,6-7,12,15H,5,8-11,13-14H2,1-3H3
• InChIKey: HRGDXJWEOHYZDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-(propane-2-sulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(propane-2-sulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(isopropylsulfonyl)-7-(3-methylbenzyl)-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): 2.1796675
• LogD (pH = 7.4): 2.1796675
• Log P: 2.1796675
• 摩尔折射率: 99.542 cm^3
• 极化性: 39.256832 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: 2.5
• LOG S: -3.39
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2