1-methyl-4-{[3-(methylsulfanyl)phenyl]methyl}-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 684318
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: C12(N(CCN(C1)Cc1cc(SC)ccc1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1)SC
• InChI: InChI=1S/C21H31N3OS/c1-4-11-24-12-10-21(9-8-20(24)25)17-23(14-13-22(21)2)16-18-6-5-7-19(15-18)26-3/h4-7,15H,1,8-14,16-17H2,2-3H3
• InChIKey: QSCTZXIIVWVCGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[3-(methylsulfanyl)phenyl]methyl}-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-{[3-(methylsulfanyl)phenyl]methyl}-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-[3-(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): -0.5115426
• LogD (pH = 7.4): 1.1281756
• Log P: 2.6372664
• 摩尔折射率: 112.1832 cm^3
• 极化性: 43.57244 Å^3
• 极化表面积: 26.79 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: 2.59
• LOG S: -4.13
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5