7-[(3-methoxyphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 401325
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(CC1)C1CCSCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C1CCSCC1
• InChI: InChI=1S/C21H30N2O2S/c1-25-19-5-2-4-17(14-19)15-22-10-3-8-21(20(22)24)9-11-23(16-21)18-6-12-26-13-7-18/h2,4-5,14,18H,3,6-13,15-16H2,1H3
• InChIKey: HUCCYMALVVGFIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-2-(tetrahydro-2H-thiopyran-4-yl)-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): -0.92898864
• LogD (pH = 7.4): -0.46115735
• Log P: 2.5615406
• 摩尔折射率: 108.1299 cm^3
• 极化性: 42.23509 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3