2-[(3-methoxyphenyl)methyl]-8-[2-(methylsulfanyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 440110
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CSC)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H26N2O3S/c1-24-16-5-3-4-15(10-16)12-21-14-19(11-17(21)22)6-8-20(9-7-19)18(23)13-25-2/h3-5,10H,6-9,11-14H2,1-2H3
• InChIKey: YKRLIDOUVFZDJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-[2-(methylsulfanyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-[2-(methylsulfanyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-[(methylthio)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0374148
• LogD (pH = 7.4): 1.0374149
• Log P: 1.0374149
• 摩尔折射率: 100.3764 cm^3
• 极化性: 38.97072 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.47
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5