9-(4-methylpyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 567583
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H25N5O2/c1-16-18(12-22-15-24-16)20(28)25-10-7-21(8-11-25)6-5-19(27)26(14-21)13-17-4-2-3-9-23-17/h2-4,9,12,15H,5-8,10-11,13-14H2,1H3
• InChIKey: SKQPTUOOTLIIAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methylpyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-methylpyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methylpyrimidin-5-yl)carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.06579469
• LogD (pH = 7.4): -0.048313845
• Log P: -0.048086025
• 摩尔折射率: 105.2812 cm^3
• 极化性: 40.01665 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -0.76
• LOG S: -1.33
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3