2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(pyridin-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 629354
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cnccc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)Cc1cccnc1
• InChI: InChI=1S/C22H27N5O2/c1-17-12-25-19(14-24-17)15-27-16-22(5-4-20(27)28)6-9-26(10-7-22)21(29)11-18-3-2-8-23-13-18/h2-3,8,12-14H,4-7,9-11,15-16H2,1H3
• InChIKey: VAMUXFFGRLVIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(pyridin-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(pyridin-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(pyridin-3-ylacetyl)-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): -0.66080433
• LogD (pH = 7.4): -0.5809022
• Log P: -0.5797551
• 摩尔折射率: 108.3545 cm^3
• 极化性: 42.059124 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.24
• LOG S: -1.87
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4