9-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 818618
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1(nc(cc1C)C)CC(=O)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H29N5O2/c1-17-13-18(2)27(24-17)15-21(29)25-11-7-22(8-12-25)6-3-20(28)26(16-22)14-19-4-9-23-10-5-19/h4-5,9-10,13H,3,6-8,11-12,14-16H2,1-2H3
• InChIKey: CNNZEVDWJVRPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-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): 0.1296531
• LogD (pH = 7.4): 0.24012284
• Log P: 0.24177423
• 摩尔折射率: 122.0206 cm^3
• 极化性: 42.420425 Å^3
• 极化表面积: 71.33 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: 1.09
• LOG S: -1.71
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4