8-(3,6-dimethylpyrazin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 650212
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(cnc1C)C)CCC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)c1nc(C)cnc1C
• InChI: InChI=1S/C21H27N5O/c1-16-12-23-17(2)20(24-16)25-11-5-8-21(14-25)9-7-19(27)26(15-21)13-18-6-3-4-10-22-18/h3-4,6,10,12H,5,7-9,11,13-15H2,1-2H3
• InChIKey: RLNIKNHOEUDVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,6-dimethylpyrazin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3,6-dimethylpyrazin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3,6-dimethyl-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): 1.1135921
• LogD (pH = 7.4): 1.1316311
• Log P: 1.1318661
• 摩尔折射率: 104.6109 cm^3
• 极化性: 40.06547 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: 1.72
• LOG S: -2.03
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3