8-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 668974
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1cn(nc1)C)CCC2)Cc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H29N5O2/c1-25-14-19(13-24-25)3-4-20(28)26-12-2-8-22(16-26)9-5-21(29)27(17-22)15-18-6-10-23-11-7-18/h6-7,10-11,13-14H,2-5,8-9,12,15-17H2,1H3
• InChIKey: SFWVHPUMRWUAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[3-(1-methylpyrazol-4-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,8-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): 0.5613764
• LogD (pH = 7.4): 0.6694629
• Log P: 0.67108387
• 摩尔折射率: 121.9494 cm^3
• 极化性: 42.496838 Å^3
• 极化表面积: 71.33 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: 0.38
• LOG S: -1.11
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5