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

• ChemBase编号: 392516
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ncc(nc1)C)CC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C21H25N5O2/c1-16-11-24-18(13-23-16)20(28)25-9-6-21(7-10-25)5-4-19(27)26(15-21)14-17-3-2-8-22-12-17/h2-3,8,11-13H,4-7,9-10,14-15H2,1H3
• InChIKey: GIUQYRAICPNAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-methylpyrazine-2-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-methylpyrazine-2-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-methylpyrazin-2-yl)carbonyl]-2-(pyridin-3-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): -0.327818
• LogD (pH = 7.4): -0.25655174
• Log P: -0.2555421
• 摩尔折射率: 104.4533 cm^3
• 极化性: 40.017807 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: -0.31
• LOG S: -1.71
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3