4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 794896
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C12(N(CCN(C1)Cc1cc(Cn3nccc3)c(cc1)OC)C)CCC(=O)NCC2
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C22H31N5O2/c1-25-12-13-26(17-22(25)7-6-21(28)23-10-8-22)15-18-4-5-20(29-2)19(14-18)16-27-11-3-9-24-27/h3-5,9,11,14H,6-8,10,12-13,15-17H2,1-2H3,(H,23,28)
• InChIKey: XWBYJYILFOVWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.56441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.212251
• LogD (pH = 7.4): -0.67904717
• Log P: 1.0487853
• 摩尔折射率: 125.3441 cm^3
• 极化性: 44.065407 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -3.15
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5