1-methyl-9-(prop-2-en-1-yl)-4-[3-(1H-pyrazol-4-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 705200
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCc1cn[nH]c1
• InChI: InChI=1S/C19H29N5O2/c1-3-9-23-10-8-19(7-6-18(23)26)15-24(12-11-22(19)2)17(25)5-4-16-13-20-21-14-16/h3,13-14H,1,4-12,15H2,2H3,(H,20,21)
• InChIKey: HFUFFLYUGPTQBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(prop-2-en-1-yl)-4-[3-(1H-pyrazol-4-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-9-(prop-2-en-1-yl)-4-[3-(1H-pyrazol-4-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-[3-(1H-pyrazol-4-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1660109
• LogD (pH = 7.4): -0.43906665
• Log P: 0.09456303
• 摩尔折射率: 102.0932 cm^3
• 极化性: 38.853737 Å^3
• 极化表面积: 72.54 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: 1
• Log P: 1.12
• LOG S: -2.78
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5