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

• ChemBase编号: 777324
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(c(nn(c1C)C)C)C(=O)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C22H29N5O2/c1-16-20(17(2)25(3)24-16)21(29)26-12-8-22(9-13-26)7-4-19(28)27(15-22)14-18-5-10-23-11-6-18/h5-6,10-11H,4,7-9,12-15H2,1-3H3
• InChIKey: CQGVVBIEYPKFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-ylmethyl)-9-(trimethyl-1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-4-ylmethyl)-9-(trimethylpyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-4-ylmethyl)-9-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]-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): 0.31128326
• LogD (pH = 7.4): 0.4197481
• Log P: 0.4213738
• 摩尔折射率: 123.1922 cm^3
• 极化性: 42.134678 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.16
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3