1-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 643580
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n1c(csc1CN1CC2(N(CC1)C)CCC(=O)NCC2)c1ccccc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N4OS/c1-23-11-12-24(15-20(23)8-7-18(25)21-10-9-20)13-19-22-17(14-26-19)16-5-3-2-4-6-16/h2-6,14H,7-13,15H2,1H3,(H,21,25)
• InChIKey: DHWGDIYPHVSALS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.492372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.022902
• LogD (pH = 7.4): 0.73516834
• Log P: 1.8191583
• 摩尔折射率: 104.6645 cm^3
• 极化性: 42.117584 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.45
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3