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

• ChemBase编号: 728624
• 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)CCc1cn(nc1)C)CC2)Cc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H29N5O2/c1-25-15-19(14-24-25)2-3-20(28)26-12-8-22(9-13-26)7-4-21(29)27(17-22)16-18-5-10-23-11-6-18/h5-6,10-11,14-15H,2-4,7-9,12-13,16-17H2,1H3
• InChIKey: CALAVHIYVUASNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(1-methylpyrazol-4-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(1-methyl-1H-pyrazol-4-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): 0.40546915
• LogD (pH = 7.4): 0.51355547
• Log P: 0.51517636
• 摩尔折射率: 122.1034 cm^3
• 极化性: 42.496838 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: 0.25
• LOG S: -2.31
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5