8-(3-methylpyrazin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 709291
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(=O)CCC2(C1)CN(c1nccnc1C)CCC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)c1nccnc1C
• InChI: InChI=1S/C20H25N5O/c1-16-19(23-11-10-21-16)24-12-4-7-20(14-24)8-6-18(26)25(15-20)13-17-5-2-3-9-22-17/h2-3,5,9-11H,4,6-8,12-15H2,1H3
• InChIKey: AWMBPJHLYYFHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methylpyrazin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-methylpyrazin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-methyl-2-pyrazinyl)-2-(2-pyridinylmethyl)-2,8-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): 0.9826251
• LogD (pH = 7.4): 1.0002661
• Log P: 1.0004959
• 摩尔折射率: 100.0194 cm^3
• 极化性: 38.301205 Å^3
• 极化表面积: 62.22 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: 1.26
• LOG S: -1.54
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3