9-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 433755
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C22H29N5O2/c1-3-27-19(14-17(2)24-27)21(29)25-12-8-22(9-13-25)7-4-20(28)26(16-22)15-18-5-10-23-11-6-18/h5-6,10-11,14H,3-4,7-9,12-13,15-16H2,1-2H3
• InChIKey: QLXPUWSNKORXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-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): 0.3889051
• LogD (pH = 7.4): 0.49700055
• Log P: 0.49862158
• 摩尔折射率: 122.6686 cm^3
• 极化性: 42.212994 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: -0.47
• LOG S: -1.69
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4