1,9-dimethyl-4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 661269
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: C12(N(CCN(C1)Cc1c(cc(n3nccc3)cc1)C)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C22H31N5O/c1-18-15-20(27-11-4-10-23-27)6-5-19(18)16-26-14-13-25(3)22(17-26)8-7-21(28)24(2)12-9-22/h4-6,10-11,15H,7-9,12-14,16-17H2,1-3H3
• InChIKey: WUFCPZABFBAGHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4134885
• LogD (pH = 7.4): 0.087870955
• Log P: 1.8770394
• 摩尔折射率: 113.6645 cm^3
• 极化性: 44.080513 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.38
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3