1-methyl-4-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 791063
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: C12(N(CCN(C1)CCc1cn(nc1)C)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCc1cnn(c1)C)CCN2C
• InChI: InChI=1S/C19H31N5O/c1-4-9-24-11-8-19(7-5-18(24)25)16-23(13-12-21(19)2)10-6-17-14-20-22(3)15-17/h4,14-15H,1,5-13,16H2,2-3H3
• InChIKey: JTVPQAQYYQKVEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(1-methylpyrazol-4-yl)ethyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): -2.4691286
• LogD (pH = 7.4): -0.86363506
• Log P: 0.7255706
• 摩尔折射率: 113.0827 cm^3
• 极化性: 39.004677 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.13
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5