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

• ChemBase编号: 382050
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1(C(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ccncc3)CC2)C)ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C22H29N5O2/c1-17-13-24-27(14-17)18(2)21(29)25-11-7-22(8-12-25)6-3-20(28)26(16-22)15-19-4-9-23-10-5-19/h4-5,9-10,13-14,18H,3,6-8,11-12,15-16H2,1-2H3
• InChIKey: SJOIQZOXPCHHEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4-methylpyrazol-1-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-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): 0.88332826
• LogD (pH = 7.4): 0.9914075
• Log P: 0.99302834
• 摩尔折射率: 121.8145 cm^3
• 极化性: 42.500645 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: 0.98
• LOG S: -1.62
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4