9-(1-ethyl-1H-pyrazole-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 567236
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nn(cc1)CC)C(=O)N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C22H29N5O2/c1-2-27-13-7-19(24-27)21(29)25-14-9-22(10-15-25)8-5-20(28)26(17-22)12-6-18-4-3-11-23-16-18/h3-4,7,11,13,16H,2,5-6,8-10,12,14-15,17H2,1H3
• InChIKey: CDASLNAMWNEHET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-ethyl-1H-pyrazole-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-ethylpyrazole-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-2-(2-pyridin-3-ylethyl)-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): 1.0308799
• LogD (pH = 7.4): 1.1204565
• Log P: 1.1217618
• 摩尔折射率: 122.5826 cm^3
• 极化性: 42.296455 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: -1.77
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5