3-methanesulfonyl-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propan-1-one

• ChemBase编号: 681646
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: S(=O)(=O)(CCC(=O)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)CCS(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C20H30N2O3S/c1-21-15-18(17-6-4-3-5-7-17)14-20(16-21)9-11-22(12-10-20)19(23)8-13-26(2,24)25/h3-7,18H,8-16H2,1-2H3
• InChIKey: DHAXEINCAMORAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonyl-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propan-1-one
• IUPAC传统名: 3-methanesulfonyl-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propan-1-one
• 别名: 2-methyl-9-[3-(methylsulfonyl)propanoyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.895484
• LogD (pH = 7.4): -0.13504335
• Log P: 0.54184335
• 摩尔折射率: 104.9528 cm^3
• 极化性: 41.484455 Å^3
• 极化表面积: 57.69 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: 1.69
• LOG S: -3.4
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4