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

• ChemBase编号: 704219
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)Cc2cnccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H28N4O2/c1-3-10-23-11-8-20(7-6-18(23)25)16-24(13-12-22(20)2)19(26)14-17-5-4-9-21-15-17/h3-5,9,15H,1,6-8,10-14,16H2,2H3
• InChIKey: RFALFBRGZAMLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(prop-2-en-1-yl)-4-[2-(pyridin-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-9-(prop-2-en-1-yl)-4-[2-(pyridin-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-(3-pyridinylacetyl)-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): -2.1911867
• LogD (pH = 7.4): -0.3965368
• Log P: 0.12813795
• 摩尔折射率: 101.6479 cm^3
• 极化性: 39.29529 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.37
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4