1-methyl-4-{[4-(2-methylphenyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 424043
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C12(N(CCN(C1)Cc1ccc(c3c(C)cccc3)cc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C24H31N3O/c1-19-5-3-4-6-22(19)21-9-7-20(8-10-21)17-27-16-15-26(2)24(18-27)12-11-23(28)25-14-13-24/h3-10H,11-18H2,1-2H3,(H,25,28)
• InChIKey: OSBRNLJOKIOXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[4-(2-methylphenyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-{[4-(2-methylphenyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(2'-methylbiphenyl-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.917614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09864713
• LogD (pH = 7.4): 1.366897
• Log P: 3.21477
• 摩尔折射率: 115.5423 cm^3
• 极化性: 46.181343 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.44
• LOG S: -4.04
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3