2-[(5-methylpyrazin-2-yl)methyl]-9-(morpholine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 366347
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1)N1CCOCC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H29N5O3/c1-16-12-22-17(13-21-16)14-25-15-20(3-2-18(25)26)4-6-23(7-5-20)19(27)24-8-10-28-11-9-24/h12-13H,2-11,14-15H2,1H3
• InChIKey: LQIFBSUIELZTED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(morpholine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(morpholine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(morpholin-4-ylcarbonyl)-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): -1.3011317
• LogD (pH = 7.4): -1.3011166
• Log P: -1.3011163
• 摩尔折射率: 103.3341 cm^3
• 极化性: 40.03219 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.87
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2