2-methyl-4-phenyl-9-[2-(propan-2-ylsulfanyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 704594
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CSC(C)C)CC2)C
• Canonical SMILES: CC(SCC(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1)C
• InChI: InChI=1S/C21H30N2O2S/c1-16(2)26-14-19(24)23-11-9-21(10-12-23)13-18(20(25)22(3)15-21)17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3
• InChIKey: TXQVIUDEFMBJSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-9-[2-(propan-2-ylsulfanyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(isopropylsulfanyl)acetyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(isopropylthio)acetyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.157799
• LogD (pH = 7.4): 2.157799
• Log P: 2.157799
• 摩尔折射率: 107.8369 cm^3
• 极化性: 41.973465 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.55
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4