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

• ChemBase编号: 674620
• 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)CCN(C(=O)C(Cn1nccc1)C)CC2)Cc1ncccc1
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C22H29N5O2/c1-18(15-27-12-4-11-24-27)21(29)25-13-8-22(9-14-25)7-6-20(28)26(17-22)16-19-5-2-3-10-23-19/h2-5,10-12,18H,6-9,13-17H2,1H3
• InChIKey: ILIZTSRBXJGRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-methyl-3-(pyrazol-1-yl)propanoyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-2-(pyridin-2-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): 0.754493
• LogD (pH = 7.4): 0.7720844
• Log P: 0.77231365
• 摩尔折射率: 121.0311 cm^3
• 极化性: 42.57888 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: 0.69
• LOG S: -1.37
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5