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

• ChemBase编号: 317601
• 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)CCn1nccc1)CC2)CCc1cnccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)CCn1cccn1
• InChI: InChI=1S/C22H29N5O2/c28-20-4-7-22(18-26(20)13-5-19-3-1-10-23-17-19)8-15-25(16-9-22)21(29)6-14-27-12-2-11-24-27/h1-3,10-12,17H,4-9,13-16,18H2
• InChIKey: RTZFBXHCDZIXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(1H-pyrazol-1-yl)propanoyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(pyrazol-1-yl)propanoyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(1H-pyrazol-1-yl)propanoyl]-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): 0.34550107
• LogD (pH = 7.4): 0.43520963
• Log P: 0.43651667
• 摩尔折射率: 121.7338 cm^3
• 极化性: 42.579952 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.54
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6