1,9-dimethyl-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 348166
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-24-11-10-21(9-8-19(24)27)16-26(13-12-25(21)2)15-18-14-22-23-20(18)17-6-4-3-5-7-17/h3-7,14H,8-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: ZCAJKSFVIDWLNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.616233
• LogD (pH = 7.4): -0.045661137
• Log P: 1.6150591
• 摩尔折射率: 108.7132 cm^3
• 极化性: 43.007286 Å^3
• 极化表面积: 55.47 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: 1.29
• LOG S: -2.98
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3