1,9-dimethyl-4-{[4-(methylsulfanyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 597665
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: C12(N(CCN(C1)Cc1ccc(SC)cc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CSc1ccc(cc1)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C19H29N3OS/c1-20-11-10-19(9-8-18(20)23)15-22(13-12-21(19)2)14-16-4-6-17(24-3)7-5-16/h4-7H,8-15H2,1-3H3
• InChIKey: PNOQXFVNSPJTTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{[4-(methylsulfanyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-{[4-(methylsulfanyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[4-(methylthio)benzyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2640448
• LogD (pH = 7.4): 0.35901308
• Log P: 1.9060166
• 摩尔折射率: 103.0205 cm^3
• 极化性: 40.120857 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.25
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3