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

• ChemBase编号: 557409
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(occ1CN1CC2(N(CC1)C)CCC(=O)NCC2)c1ccccc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-23-11-12-24(15-20(23)8-7-18(25)21-10-9-20)13-17-14-26-19(22-17)16-5-3-2-4-6-16/h2-6,14H,7-13,15H2,1H3,(H,21,25)
• InChIKey: ITIFCDSTWOFATK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.397559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9276048
• LogD (pH = 7.4): -0.22370346
• Log P: 1.102257
• 摩尔折射率: 110.6537 cm^3
• 极化性: 39.642643 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.1
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3