9-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 605387
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN(Cc1cnccc1)C)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)CN(Cc2cccnc2)C)CCC1=O
• InChI: InChI=1S/C21H30N4O2/c1-3-11-25-17-21(7-6-19(25)26)8-12-24(13-9-21)20(27)16-23(2)15-18-5-4-10-22-14-18/h3-5,10,14H,1,6-9,11-13,15-17H2,2H3
• InChIKey: ZZPQHLKIYZVTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.82635695
• LogD (pH = 7.4): 0.34614855
• Log P: 0.43115616
• 摩尔折射率: 106.4688 cm^3
• 极化性: 41.135426 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.74
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6